
data_publication_text
_chemical_name_mineral           'CAU-35'

_symmetry_cell_setting           orthorhombic
_exptl_crystal_description       'powder'
_diffrn_measurement_device_type  'STOE Stadi P Combi powder diffractometer'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_cell_measurement_temperature    283
_diffrn_ambient_temperature      283
_diffrn_measured_fraction_theta_full 70

_chemical_formula_sum             'C24 Bi2 N3 O8'
_chemical_formula_weight          876.24

_cell_length_a                    20.8680(13)
_cell_length_b                    31.6583(23)
_cell_length_c                    3.95962(24)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2615.91(30)
_symmetry_space_group_name_H-M    Pna21

loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 '-x, -y, z+1/2'
 2 '-x+1/2, y+1/2, z+1/2'
 3 'x, y, z'
 4 'x+1/2, -y+1/2, z'
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  _atom_site_B_iso_or_equiv
 Bi1 Bi 0 0.95218(28) 0.04728(23) 0.4238(41) 1 2
 Bi2 Bi 0 0.85851(37) 0.96228(28) 0.9110(46) 1 2
 O1 O 0 0.134422 -0.07544087 1.215963 1 3
 O2 O 0 0.1827352 -0.02498653 1.372605 1 3
 O3 O 0 0.4885868 -0.4147193 1.302884 1 3
 O4 O 0 0.4097674 -0.4099966 1.582382 1 3
 O5 O 0 0.7577412 -0.04163433 1.043291 1 3
 O6 O 0 0.8012796 -0.09222645 1.232574 1 3
 O7 O 0 0.5199(23) 0.5035(16) 0.41(15) 1 3
 O8 O 0 0.6102(21) 0.4947(17) -0.100(45) 1 3
 N1 N 0 0.4053145 -0.1962342 1.319295 1 3
 N2 N 0 0.5171441 -0.1992449 1.291136 1 3
 N3 N 0 0.4648074 -0.1340229 1.264418 1 3
 C1 C 0 0.4077 -0.1537565 1.292097 1 3
 C2 C 0 0.4600366 -0.2189785 1.318814 1 3
 C3 C 0 0.5195295 -0.1567671 1.263938 1 3
 C4 C 0 0.3542941 -0.1315593 1.292566 1 3
 C5 C 0 0.3559159 -0.08899852 1.368445 1 3
 C6 C 0 0.2999409 -0.06573353 1.368936 1 3
 C7 C 0 0.2423441 -0.0850293 1.293548 1 3
 C8 C 0 0.2407223 -0.1275901 1.217669 1 3
 C9 C 0 0.2966973 -0.150855 1.217178 1 3
 C10 C 0 0.1818421 -0.05988278 1.29408 1 3
 C11 C 0 0.4577086 -0.2604346 1.345358 1 3
 C12 C 0 0.4001492 -0.281335 1.30437 1 3
 C13 C 0 0.3977092 -0.3247853 1.332191 1 3
 C14 C 0 0.4528285 -0.3473353 1.401 1 3
 C15 C 0 0.5103879 -0.3264349 1.441988 1 3
 C16 C 0 0.5128279 -0.2829846 1.414167 1 3
 C17 C 0 0.4501912 -0.3942997 1.431071 1 3
 C18 C 0 0.5752634 -0.1375082 1.236925 1 3
 C19 C 0 0.628668 -0.1597954 1.133695 1 3
 C20 C 0 0.687083 -0.13961 1.105382 1 3
 C21 C 0 0.6920934 -0.09713742 1.180301 1 3
 C22 C 0 0.6386889 -0.07485024 1.283531 1 3
 C23 C 0 0.5802739 -0.09503563 1.311844 1 3
 C24 C 0 0.7552327 -0.07531956 1.149699 1 3

# start Validation Reply Form
_vrf_ATOM007_publication_text
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Structure refined from powder diffraction data.
;
_vrf_GEOM001_publication_text
;
PROBLEM: _geom_bond_atom_site_label_1 is missing
RESPONSE: Structure refined from powder diffraction data.
;
_vrf_GEOM003_publication_text
;
PROBLEM: _geom_bond_distance is missing
RESPONSE: Structure refined from powder diffraction data.
;
_vrf_GEOM006_publication_text
;
PROBLEM: _geom_angle_atom_site_label_2 is missing
RESPONSE: Structure refined from powder diffraction data.
;
_vrf_GEOM007_publication_text
;
PROBLEM: _geom_angle_atom_site_label_3 is missing
RESPONSE: Structure refined from powder diffraction data.
;
_vrf_PLAT043_publication_text
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PROBLEM: Calculated and Reported Mol. Weight Differ by ..     876.23 Check 
RESPONSE: Weight is correct.
;
_vrf_PLAT183_publication_text
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PROBLEM: Missing _cell_measurement_reflns_used value ....     Please Do ! 
RESPONSE: Structure refined from powder diffraction data.
;
_vrf_PLAT184_publication_text
;
PROBLEM: Missing _cell_measurement_theta_min value ......     Please Do ! 
RESPONSE: Structure refined from powder diffraction data.
;
_vrf_PLAT185_publication_text
;
PROBLEM: Missing _cell_measurement_theta_max value ......     Please Do ! 
RESPONSE: Structure refined from powder diffraction data.
;
_vrf_PLAT602_publication_text
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PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Porous material.
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_vrf_PLAT880_publication_text
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PROBLEM: Missing datum for _diffrn_reflns_number ........     Please Check
RESPONSE: Structure refined from powder diffraction data.
;
_vrf_PLAT881_publication_text
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents    Please Check
RESPONSE: Structure refined from powder diffraction data.
;
# end Validation Reply Form