data_shelx

_audit_update_record
;
2015-06-30 # Formatted by publCIF

;

# publcif _publ_body_element loop start
loop_
_publ_body_element
_publ_body_title
_publ_body_contents

 section 
;
Introduction
; 
;

;
 section 
;
Experimental
; 
;

;
 subsection 
;
Synthesis and crystallization
; 
;

;
 subsection 
;
Refinement
;
;
Crystal data, data collection and structure refinement details are summarized
in Table 1.
;

 section 
;
Results and discussion
; 
;

;
# publcif _publ_body_element loop end
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         
;
Rubidium copper aluminium phosphate
;
_chemical_name_common             'Rubidium copper aluminophosphate'
_chemical_melting_point           ?
_chemical_formula_moiety          'Al Cu O8 P2 Rb'
_chemical_formula_sum
 'Al Cu O8 P2 Rb' 
_chemical_formula_weight          365.93

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0106   0.0060
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Rb'  'Rb'  -0.9393   2.9676
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al'  'Al'   0.0645   0.0514
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    5.0723(8)
_cell_length_b                    14.070(2)
_cell_length_c                    9.3520(10)
_cell_angle_alpha                 90
_cell_angle_beta                  100.410(10)
_cell_angle_gamma                 90
_cell_volume                      656.44(16)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     4449
_cell_measurement_theta_min       2.6402
_cell_measurement_theta_max       32.4954
 
_exptl_crystal_description        formless
_exptl_crystal_colour             blue
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_density_diffrn     3.703          
_exptl_crystal_F_000              692
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.124
_exptl_crystal_size_mid           0.118
_exptl_crystal_size_min           0.087
_exptl_absorpt_coefficient_mu     11.327
_shelx_estimated_absorpt_T_min    0.334
_shelx_estimated_absorpt_T_max    0.439
_exptl_absorpt_correction_type    gaussian
_exptl_absorpt_correction_T_min   0.291
_exptl_absorpt_correction_T_max   0.477
_exptl_absorpt_process_details    
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type   'Xcalibur, Sapphire3'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  16.0630
_diffrn_reflns_number             10519
_diffrn_reflns_av_unetI/netI      0.0304
_diffrn_reflns_av_R_equivalents   0.0516
_diffrn_reflns_limit_h_min        -6
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -12
_diffrn_reflns_limit_l_max        12
_diffrn_reflns_theta_min          2.646
_diffrn_reflns_theta_max          27.500
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  1.000
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   1.000
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  1.000
_reflns_number_total              1512
_reflns_number_gt                 1394
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction         
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution     'SIR-92 (Altomare et al., 1994)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     'DIMOND (Brandenburg, 2006)'

_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef        0.0010(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          1512
_refine_ls_number_parameters      119
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0303
_refine_ls_R_factor_gt            0.0264
_refine_ls_wR_factor_ref          0.0593
_refine_ls_wR_factor_gt           0.0575
_refine_ls_goodness_of_fit_ref    1.137
_refine_ls_restrained_S_all       1.137
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Rb1 Rb 1.21380(8) 0.17410(3) 0.78709(4) 0.02163(13) Uani 1 1 d . . . . .
Cu1 Cu 1.23747(8) 0.45747(3) 0.95106(5) 0.01172(13) Uani 1 1 d . . . . .
P1 P 0.72625(17) 0.32801(6) 0.95098(10) 0.00910(19) Uani 1 1 d . . . . .
Al1 Al 0.7540(2) 0.37047(7) 0.61129(12) 0.0091(2) Uani 1 1 d . . . . .
P2 P 1.28036(17) 0.48791(6) 0.66494(10) 0.00959(19) Uani 1 1 d . . . . .
O1 O 0.7703(5) 0.42219(17) 0.4248(3) 0.0153(5) Uani 1 1 d . . . . .
O2 O 1.4127(5) 0.40983(17) 0.5879(3) 0.0137(5) Uani 1 1 d . . . . .
O3 O 0.4349(5) 0.34030(16) 0.9698(3) 0.0131(5) Uani 1 1 d . . . . .
O4 O 0.7491(5) 0.31148(17) 0.7926(3) 0.0133(5) Uani 1 1 d . . . . .
O5 O 1.4524(5) 0.51013(17) 0.8134(3) 0.0117(5) Uani 1 1 d . . . . .
O6 O 1.0119(5) 0.44928(17) 0.6976(3) 0.0146(5) Uani 1 1 d . . . . .
O7 O 0.9046(5) 0.41436(16) 1.0148(3) 0.0110(5) Uani 1 1 d . . . . .
O8 O 0.8431(5) 0.25817(16) 0.5409(3) 0.0122(5) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Rb1 O8 2.945(3) . y
Rb1 O3 2.992(2) 1_655 y
Rb1 O7 3.009(3) 4_565 y
Rb1 O2 3.050(3) 4_566 y
Rb1 O4 3.056(2) . y
Rb1 O1 3.099(3) 4_566 y
Rb1 O5 3.106(2) 2_846 y
Rb1 O1 3.185(3) 4_666 y
Rb1 O4 3.326(2) 1_655 y
Rb1 O3 3.362(3) 4_665 y
Rb1 O6 3.376(3) 2_746 y
Rb1 O8 3.419(2) 4_566 y
Cu1 O3 1.921(2) 1_655 y
Cu1 O5 1.975(2) . y
Cu1 O7 1.984(2) . y
Cu1 O7 1.989(2) 3_767 y
P1 O4 1.524(3) . y
P1 O3 1.529(3) . y
P1 O8 1.532(2) 4_566 y
P1 O7 1.567(2) . y
Al1 O2 1.793(3) 1_455 y
Al1 O6 1.792(3) . y
Al1 O8 1.800(3) . y
Al1 O4 1.893(3) . y
Al1 O1 1.905(3) . y
P2 O1 1.514(3) 3_766 y
P2 O5 1.533(3) . y
P2 O2 1.533(2) . y
P2 O6 1.547(2) . y
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O4 P1 O3 111.97(15) . . n
O4 P1 O8 108.82(14) . 4_566 n
O3 P1 O8 108.18(14) . 4_566 n
O4 P1 O7 110.38(14) . . n
O3 P1 O7 111.83(13) . . n
O8 P1 O7 105.38(14) 4_566 . n
O2 Al1 O6 118.30(12) 1_455 . n
O2 Al1 O8 121.80(12) 1_455 . n
O6 Al1 O8 119.79(12) . . n
O2 Al1 O4 94.35(12) 1_455 . n
O6 Al1 O4 89.69(12) . . n
O8 Al1 O4 89.29(12) . . n
O2 Al1 O1 88.33(12) 1_455 . n
O6 Al1 O1 91.55(12) . . n
O8 Al1 O1 86.87(12) . . n
O4 Al1 O1 176.08(12) . . n
O1 P2 O5 110.09(14) 3_766 . n
O1 P2 O2 112.52(15) 3_766 . n
O5 P2 O2 110.24(14) . . n
O1 P2 O6 109.62(14) 3_766 . n
O5 P2 O6 105.68(14) . . n
O2 P2 O6 108.45(14) . . n
 
_refine_diff_density_max    0.687
_refine_diff_density_min   -0.812
_refine_diff_density_rms    0.129


loop_
_publcif_info_cif.paper_type
 ?

