# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CaPPh_1_SPD _audit_creation_date 2010-10-23 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M C2/C _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,-z+1/2 -x,-y,-z x,-y,z+1/2 x+1/2,y+1/2,z -x+1/2,y+1/2,-z+1/2 -x+1/2,-y+1/2,-z x+1/2,-y+1/2,z+1/2 _cell_length_a 31.4573(4) _cell_length_b 5.6432(6) _cell_length_c 7.7558(1) _cell_angle_alpha 90.0000 _cell_angle_beta 102.2347(1) _cell_angle_gamma 90.0000 _cell_volume 1345.54 _chemical_formula_sum 'Ca P2 O6 C12 H12' _cell_formula_units_Z 1 _diffrn_source Synchrotron _diffrn_radiation_wavelength 0.999646 _diffrn_ambient_temperature 290 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 C 0.38320 0.18460 0.99130 0.00330 Uiso 1.00 C2 C 0.35170 0.02810 0.02200 0.00330 Uiso 1.00 C3 C 0.29230 0.27040 0.86850 0.00330 Uiso 1.00 C4 C 0.32150 0.44330 0.83920 0.00330 Uiso 1.00 C5 C 0.30740 0.06460 0.95280 0.00330 Uiso 1.00 C6 C 0.36680 0.40470 0.89260 0.00330 Uiso 1.00 O7 O 0.46058 0.31620 0.98180 0.00480 Uiso 1.00 O8 O 0.44970 0.26590 0.28200 0.00480 Uiso 1.00 O9 O 0.45069 0.90320 0.07690 0.00480 Uiso 1.00 P10 P 0.44030 0.17700 0.08440 0.01830 Uiso 1.00 H11 H 0.36158 -0.13664 0.10601 0.00000 Uiso 1.00 H12 H 0.25582 0.30035 0.82225 0.00000 Uiso 1.00 H13 H 0.30893 0.61679 0.77194 0.00000 Uiso 1.00 H14 H 0.28284 -0.07923 0.96595 0.00000 Uiso 1.00 H15 H 0.39062 0.54140 0.86023 0.00000 Uiso 1.00 H16 H 0.41857 0.31334 0.31900 0.00000 Uiso 1.00 Ca17 Ca 0.50000 0.62330 0.25000 0.05160 Uiso 1.00 _database_code_depnum_ccdc_archive 'CCDC 942061' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CaPh_2_SPD _audit_creation_date 2010-10-18 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M P21/C _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 15.0432(9) _cell_length_b 11.0379(3) _cell_length_c 5.7199(2) _cell_angle_alpha 90.0000 _cell_angle_beta 92.749(3) _cell_angle_gamma 90.0000 _cell_volume 948.67 _chemical_formula_sum 'Ca P O5 C6 H9' _cell_formula_units_Z 1 _diffrn_source Synchrotron _diffrn_radiation_wavelength 0.999646 _diffrn_ambient_temperature 290 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy O1 O 0.56970 0.52400 0.13710 0.00000 Uani 1.00 O2 O 0.58060 0.69440 0.46100 0.00000 Uani 1.00 O3 O 0.59200 0.46810 0.56640 0.00000 Uani 1.00 P4 P 0.62166 0.56916 0.38035 0.05500 Uiso 1.00 C5 C 0.73739 0.57971 0.34401 0.06800 Uiso 1.00 C6 C 0.79019 0.63382 0.51559 0.06800 Uiso 1.00 C7 C 0.77205 0.53245 0.14617 0.06800 Uiso 1.00 C8 C 0.88023 0.63300 0.50159 0.06800 Uiso 1.00 C9 C 0.86176 0.53523 0.12330 0.06800 Uiso 1.00 C10 C 0.91714 0.58488 0.30423 0.06800 Uiso 1.00 H11 H 0.75870 0.67952 0.67005 0.11000 Uiso 1.00 H12 H 0.72592 0.49147 0.00328 0.11000 Uiso 1.00 H13 H 0.92444 0.67157 0.65102 0.11000 Uiso 1.00 H14 H 0.89143 0.49754 -0.04136 0.11000 Uiso 1.00 H15 H 0.99239 0.58551 0.28840 0.11000 Uiso 1.00 Ca16 Ca 0.47720 0.12810 0.68580 0.00000 Uani 1.00 O17 O 0.74270 0.20550 0.01300 0.00000 Uani 1.00 O18 O 0.57260 0.21380 0.39100 0.00000 Uani 1.00 H19 H 0.71808 0.27254 0.13927 0.00000 Uiso 1.00 H20 H 0.81657 0.20550 0.02232 0.00000 Uiso 1.00 H21 H 0.54798 0.28084 0.51727 0.00000 Uiso 1.00 H22 H 0.64647 0.21380 0.40032 0.00000 Uiso 1.00 _database_code_depnum_ccdc_archive 'CCDC 942062' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CaPBu_3_SPD _audit_creation_date 2010-10-22 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M P-1 _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 5.628(2) _cell_length_b 7.392(2) _cell_length_c 16.742(3) _cell_angle_alpha 101.228(1) _cell_angle_beta 87.673(1) _cell_angle_gamma 89.873(1) _cell_volume 682.67(3) _chemical_formula_sum 'Ca P2 O6 C8 H18' _cell_formula_units_Z 1 _diffrn_source Synchrotron _diffrn_radiation_wavelength 0.999646 _diffrn_ambient_temperature 290 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy C1 C 1.04300 0.71600 0.41770 0.06400 Uiso 1.00 C2 C 0.88000 0.61600 0.35080 0.06400 Uiso 1.00 C3 C 0.88200 0.69700 0.27300 0.06400 Uiso 1.00 C4 C 0.66800 0.61600 0.22480 0.06400 Uiso 1.00 P5 P 0.66190 0.69660 0.12340 0.06340 Uiso 1.00 O6 O 0.82620 0.55830 0.05610 0.05820 Uiso 1.00 O7 O 0.78130 0.91560 0.13770 0.05820 Uiso 1.00 O8 O 0.40240 0.68090 0.09920 0.05820 Uiso 1.00 C9 C 0.42200 0.84200 0.59250 0.06400 Uiso 1.00 C10 C 0.65940 0.86900 0.63390 0.06400 Uiso 1.00 C11 C 0.61000 0.80800 0.71630 0.06400 Uiso 1.00 C12 C 0.76900 0.88500 0.78780 0.06400 Uiso 1.00 P13 P 0.68970 0.81130 0.88370 0.06340 Uiso 1.00 O14 O 0.39720 0.79390 0.89940 0.05820 Uiso 1.00 O15 O 0.82200 0.94770 0.95110 0.05820 Uiso 1.00 O16 O 0.79800 0.61200 0.87250 0.05820 Uiso 1.00 Ca17 Ca 0.86990 0.25030 1.00030 0.05620 Uiso 1.00 H18 H 1.17222 0.80786 0.39016 0.00000 Uiso 1.00 H19 H 1.14715 0.60946 0.44340 0.00000 Uiso 1.00 H20 H 0.92941 0.80416 0.46870 0.00000 Uiso 1.00 H21 H 0.68984 0.62079 0.37736 0.00000 Uiso 1.00 H22 H 0.93856 0.46554 0.33161 0.00000 Uiso 1.00 H23 H 1.05375 0.65574 0.23533 0.00000 Uiso 1.00 H24 H 0.86669 0.85369 0.29015 0.00000 Uiso 1.00 H25 H 0.49708 0.66244 0.26210 0.00000 Uiso 1.00 H26 H 0.68048 0.45900 0.21232 0.00000 Uiso 1.00 H27 H 0.37025 0.69059 0.58351 0.00000 Uiso 1.00 H28 H 0.43909 0.88503 0.53074 0.00000 Uiso 1.00 H29 H 0.27930 0.93021 0.63232 0.00000 Uiso 1.00 H30 H 0.71206 1.02035 0.64447 0.00000 Uiso 1.00 H31 H 0.80170 0.77966 0.59440 0.00000 Uiso 1.00 H32 H 0.62221 0.65105 0.70492 0.00000 Uiso 1.00 H33 H 0.42133 0.85051 0.73999 0.00000 Uiso 1.00 H34 H 0.76087 1.04206 0.79894 0.00000 Uiso 1.00 H35 H 0.96085 0.83858 0.77089 0.00000 Uiso 1.00 _database_code_depnum_ccdc_archive 'CCDC 942063' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CaPBu_4_SPD _audit_creation_date 2010-10-15 _symmetry_space_group_name_H-M P21/C _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y+1/2,z+1/2 _cell_length_a 15.5774(7) _cell_length_b 6.7082(3) _cell_length_c 8.1004(3) _cell_angle_alpha 90.0000 _cell_angle_beta 92.448(7) _cell_angle_gamma 90.0000 _cell_volume 845.69 _chemical_formula_sum 'Ca P O4 C4 H11' _cell_formula_units_Z 1 _diffrn_source Synchrotron _diffrn_radiation_wavelength 0.999646 _diffrn_ambient_temperature 290 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy P1 P 0.60826 0.12486 0.57264 0.01330 Uiso 1.00 C2 C 0.71810 0.22150 0.61600 0.07430 Uiso 1.00 C3 C 0.78350 0.05920 0.63100 0.07430 Uiso 1.00 C4 C 0.87340 0.14780 0.68840 0.07430 Uiso 1.00 C5 C 0.93130 -0.05140 0.72210 0.07430 Uiso 1.00 O6 O 0.61470 0.02450 0.40180 0.01180 Uiso 1.00 O7 O 0.58050 -0.02320 0.70890 0.01180 Uiso 1.00 O8 O 0.54540 0.30020 0.56500 0.01180 Uiso 1.00 Ca9 Ca 0.45613 0.13479 0.81419 0.00301 Uiso 1.00 O10 O 0.33990 0.35530 0.49780 0.04290 Uiso 1.00 H11 H 0.71921 0.30998 0.73623 0.00000 Uiso 1.00 H12 H 0.73669 0.32439 0.51136 0.00000 Uiso 1.00 H13 H 0.78903 -0.01688 0.50606 0.00000 Uiso 1.00 H14 H 0.76285 -0.05489 0.72577 0.00000 Uiso 1.00 H15 H 0.86798 0.23732 0.80712 0.00000 Uiso 1.00 H16 H 0.89872 0.24542 0.58606 0.00000 Uiso 1.00 H17 H 0.95308 -0.11273 0.59949 0.00000 Uiso 1.00 H18 H 0.89137 -0.16873 0.78576 0.00000 Uiso 1.00 H19 H 0.98998 -0.01217 0.80465 0.00000 Uiso 1.00 H20 H 0.31613 0.46561 0.58720 0.00000 Uiso 1.00 H21 H 0.41122 0.35530 0.50366 0.00000 Uiso 1.00 _database_code_depnum_ccdc_archive 'CCDC 942064' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CaPPh_1_reltot _audit_creation_method 'generated by CrystalMaker 2.1.5' _cell_length_a 31.4573 _cell_length_b 5.6432 _cell_length_c 7.7558 _cell_angle_alpha 90.0000 _cell_angle_beta 102.2347 _cell_angle_gamma 90.0000 _cell_volume 1345.54 _chemical_formula_sum 'Ca P2 O6 C12 H12' _cell_formula_units_Z 1 _symmetry_space_group_name_H-M C2/C _symmetry_Int_Tables_number 15 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z +x,-y,1/2+z -x,+y,1/2-z -x,-y,-z 1/2+x,1/2+y,+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z _diffrn_source Synchrotron _diffrn_radiation_wavelength 0.999646 _diffrn_ambient_temperature 290 loop_ _atom_site_label _atom_site_type_symbol _atom_site_type_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.0000 0.3806 0.1970 0.9934 C2 C 1.0000 0.3506 0.0265 0.0231 C3 C 1.0000 0.2915 0.2677 0.8655 C4 C 1.0000 0.3212 0.4371 0.8345 C5 C 1.0000 0.3062 0.0625 0.9599 C6 C 1.0000 0.3656 0.4027 0.8988 Ca17 Ca 1.0000 0.5000 0.6080 0.2500 H11 H 1.0000 0.3619 0.8655 0.0947 H12 H 1.0000 0.2568 0.2958 0.8166 H13 H 1.0000 0.3102 0.5964 0.7596 H14 H 1.0000 0.2832 0.9297 0.9847 H15 H 1.0000 0.3888 0.5336 0.8737 H16 H 1.0000 0.4468 0.1882 0.3880 O7 O 1.0000 0.4637 0.3172 0.9822 O8 O 1.0000 0.4479 0.2712 0.2723 O9 O 1.0000 0.4484 0.8931 0.0848 P10 P 1.0000 0.4381 0.1578 0.0796 _database_code_depnum_ccdc_archive 'CCDC 942065' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CaPh_2_reltot _audit_creation_method 'generated by CrystalMaker 2.1.5' _cell_length_a 15.0432 _cell_length_b 11.0379 _cell_length_c 5.7199 _cell_angle_alpha 90.0000 _cell_angle_beta 92.7490 _cell_angle_gamma 90.0000 _cell_volume 948.67 _chemical_formula_sum 'Ca P O5 C6 H9' _cell_formula_units_Z 1 _symmetry_space_group_name_H-M P21/C _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z +x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z _diffrn_source Synchrotron _diffrn_radiation_wavelength 0.999646 _diffrn_ambient_temperature 290 loop_ _atom_site_label _atom_site_type_symbol _atom_site_type_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C5 C 1.0000 0.7470 0.5769 0.3483 C6 C 1.0000 0.8040 0.6322 0.5178 C7 C 1.0000 0.7831 0.5234 0.1522 C8 C 1.0000 0.8955 0.6329 0.4920 C9 C 1.0000 0.8749 0.5236 0.1272 C10 C 1.0000 0.9311 0.5784 0.2969 Ca16 Ca 1.0000 0.4737 0.1338 0.6734 H11 H 1.0000 0.7768 0.6752 0.6697 H12 H 1.0000 0.7388 0.4819 0.0195 H13 H 1.0000 0.9393 0.6761 0.6236 H14 H 1.0000 0.9017 0.4815 0.9738 H15 H 1.0000 0.0027 0.5795 0.2784 H19 H 1.0000 0.7902 0.2198 0.9630 H20 H 1.0000 0.7400 0.1242 0.1069 H21 H 1.0000 0.6363 0.2365 0.4393 H22 H 1.0000 0.5938 0.1420 0.2610 O1 O 1.0000 0.5816 0.5256 0.1628 O2 O 1.0000 0.5959 0.6938 0.4726 O3 O 1.0000 0.6154 0.4798 0.5973 O17 O 1.0000 0.7680 0.2042 0.1181 O18 O 1.0000 0.5795 0.2114 0.3647 P4 P 1.0000 0.6287 0.5688 0.3931 _database_code_depnum_ccdc_archive 'CCDC 942066' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CaPBu_3_reltot _audit_creation_method 'generated by CrystalMaker 2.1.5' _symmetry_space_group_name_H-M P-1 _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic _cell_length_a 5.628 _cell_length_b 7.392 _cell_length_c 16.742 _cell_angle_alpha 101.228 _cell_angle_beta 87.673 _cell_angle_gamma 89.873 _cell_volume 682.67 _chemical_formula_sum 'Ca P2 O6 C8 H20' _cell_formula_units_Z 1 _diffrn_source Synchrotron _diffrn_radiation_wavelength 0.999646 _diffrn_ambient_temperature 290 loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_type_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 1.0000 0.0473 0.6918 0.4148 C2 C 1.0000 0.8645 0.6120 0.3532 C3 C 1.0000 0.8631 0.7031 0.2785 C4 C 1.0000 0.6691 0.6223 0.2209 C9 C 1.0000 0.4741 0.7953 0.5673 C10 C 1.0000 0.6509 0.8659 0.6326 C11 C 1.0000 0.5980 0.7946 0.7112 C12 C 1.0000 0.7555 0.8805 0.7806 Ca17 Ca 1.0000 0.8642 0.2531 0.0024 H18 H 1.0000 0.2285 0.6753 0.3876 H19 H 1.0000 0.0423 0.6228 0.4671 H20 H 1.0000 0.0162 0.8396 0.4380 H21 H 1.0000 0.6866 0.6254 0.3834 H22 H 1.0000 0.8969 0.4633 0.3328 H23 H 1.0000 0.0377 0.6848 0.2464 H24 H 1.0000 0.8345 0.8525 0.2981 H25 H 1.0000 0.4936 0.6546 0.2514 H26 H 1.0000 0.6855 0.4717 0.2061 H27 H 1.0000 0.4748 0.6441 0.5522 H28 H 1.0000 0.5139 0.8457 0.5110 H29 H 1.0000 0.2923 0.8400 0.5885 H30 H 1.0000 0.6472 0.0174 0.6460 H31 H 1.0000 0.8329 0.8257 0.6093 H32 H 1.0000 0.6183 0.6440 0.6986 H33 H 1.0000 0.4108 0.8244 0.7304 H34 H 1.0000 0.7385 0.0312 0.7933 H35 H 1.0000 0.9444 0.8500 0.7646 H36 H 1.0000 0.6776 0.0048 0.1221 H37 H 1.0000 0.7209 0.5016 0.8804 O6 O 1.0000 0.8295 0.5839 0.0599 O7 O 1.0000 0.7536 0.9014 0.1440 O8 O 1.0000 0.3984 0.6878 0.0981 O14 O 1.0000 0.4289 0.8071 0.8977 O15 O 1.0000 0.8407 0.9250 0.9427 O16 O 1.0000 0.8080 0.6045 0.8602 P5 P 1.0000 0.6578 0.6964 0.1238 P13 P 1.0000 0.6968 0.8076 0.8767 _database_code_depnum_ccdc_archive 'CCDC 942067' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_CaPBu_4_reltot _audit_creation_method 'generated by CrystalMaker 2.1.5' _cell_length_a 15.5774 _cell_length_b 6.7082 _cell_length_c 8.1004 _cell_angle_alpha 90.0000 _cell_angle_beta 92.448 _cell_angle_gamma 90.0000 _cell_volume 845.69 _chemical_formula_sum 'Ca P O4 C4 H11' _cell_formula_units_Z 1 _symmetry_space_group_name_H-M P21/C _symmetry_Int_Tables_number 14 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z +x,1/2-y,1/2+z -x,-y,-z -x,1/2+y,1/2-z _diffrn_source Synchrotron _diffrn_radiation_wavelength 0.999646 _diffrn_ambient_temperature 290 loop_ _atom_site_label _atom_site_type_symbol _atom_site_type_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C2 C 1.0000 0.7204 0.2149 0.6231 C3 C 1.0000 0.7878 0.0480 0.6360 C4 C 1.0000 0.8762 0.1222 0.6980 C5 C 1.0000 0.9402 0.9519 0.7261 Ca9 Ca 1.0000 0.4566 0.1349 0.8161 H11 H 1.0000 0.7184 0.2990 0.7390 H12 H 1.0000 0.7374 0.3234 0.5288 H13 H 1.0000 0.7936 0.9764 0.5149 H14 H 1.0000 0.7669 0.9307 0.7199 H15 H 1.0000 0.8696 0.2051 0.8139 H16 H 1.0000 0.9011 0.2299 0.6094 H17 H 1.0000 0.9523 0.8742 0.6101 H18 H 1.0000 0.9151 0.8413 0.8119 H19 H 1.0000 0.0020 0.0050 0.7786 H20 H 1.0000 0.3525 0.4276 0.5968 H21 H 1.0000 0.3348 0.2143 0.5322 O6 O 1.0000 0.6158 0.0171 0.4056 O7 O 1.0000 0.5859 0.9810 0.7122 O8 O 1.0000 0.5462 0.2999 0.5658 O10 O 1.0000 0.3335 0.3550 0.4957 P1 P 1.0000 0.6125 0.1256 0.5722 _database_code_depnum_ccdc_archive 'CCDC 942068'