
data_publication_text
_chemical_name_mineral           'CAU-7-TATB_ht'

_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 80

_chemical_formula_sum             'C24 Bi N3 O6'
_chemical_formula_weight          635.25
 
_cell_length_a                    31.0006(55)
_cell_length_b                    27.6232(43)
_cell_length_c                    3.91334(94)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3351.1(11)
_symmetry_space_group_name_H-M    Pb21a

loop_
_symmetry_equiv_pos_as_xyz
	'-x, y+1/2, -z'
	'-x+1/2, y+1/2, z'
	'x, y, z'
	'x+1/2, y, -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 0.91176(31) 0.10346(71) 0.4327(24) 1 0.10(33)
O1 O   0 0.8711891 0.03072207 1.259732 1 20.0(46)
O2 O   0 0.8530128 0.08415317 0.9455114 1 20.0(46)
O3 O   0 0.4717598 0.1063535 -0.02793729 1 20.0(46)
O4 O   0 0.4335329 0.05347319 0.06699761 1 20.0(46)
O5 O   0 0.587113 -0.3378296 1.041249 1 20.0(46)
O6 O   0 0.6480335 -0.3431009 1.113648 1 20.0(46)
N1 N   0 0.64873 -0.0161005 0.6651643 1 5.0(47)
N2 N   0 0.603048 -0.09098459 0.6620711 1 5.0(47)
N3 N   0 0.6797105 -0.09506113 0.8638832 1 5.0(47)
C1 C   0 0.684611 -0.04377956 0.7986747 1 5.0(23)
C2 C   0 0.7242396 -0.02084433 0.8650454 1 5.0(23)
C3 C   0 0.7603838 -0.04871353 0.9919666 1 5.0(23)
C4 C   0 0.8011653 -0.02511101 1.060268 1 5.0(23)
C5 C   0 0.8058026 0.02636071 1.001649 1 5.0(23)
C6 C   0 0.7696584 0.0542299 0.8747277 1 5.0(23)
C7 C   0 0.7288769 0.03062739 0.806426 1 5.0(23)
C8 C   0 0.8454312 0.04929593 1.06802 1 5.0(23)
C9 C   0 0.6079485 -0.03970302 0.5968625 1 5.0(23)
C10 C   0 0.5730819 -0.01280651 0.4671268 1 5.0(23)
C11 C   0 0.5802074 0.03526353 0.3312187 1 5.0(23)
C12 C   0 0.5443264 0.06294259 0.1977084 1 5.0(23)
C13 C   0 0.5013199 0.04255161 0.2001061 1 5.0(23)
C14 C   0 0.4941944 -0.005518427 0.3360142 1 5.0(23)
C15 C   0 0.5300754 -0.03319748 0.4695245 1 5.0(23)
C16 C   0 0.4664534 0.06944812 0.07037038 1 5.0(23)
C17 C   0 0.638929 -0.1186637 0.7955814 1 5.0(23)
C18 C   0 0.634167 -0.1684954 0.8589464 1 5.0(23)
C19 C   0 0.5932681 -0.1920088 0.7935823 1 5.0(23)
C20 C   0 0.5883675 -0.2432904 0.8587909 1 5.0(23)
C21 C   0 0.6243659 -0.2710585 0.9893635 1 5.0(23)
C22 C   0 0.6652649 -0.2475451 1.054728 1 5.0(23)
C23 C   0 0.6701654 -0.1962635 0.9895191 1 5.0(23)
C24 C   0 0.619604 -0.3208903 1.052729 1 5.0(23)

# 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
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     635.25 Check 
RESPONSE: Weight is correct.
;
_vrf_PLAT183_publication_text
;
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_PLAT241_publication_text
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of         O2 Check 
RESPONSE: Temperature factors refined with one variable per atom type 
and constraint in reasonable area (Bi lower than O).
;
_vrf_PLAT602_publication_text
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Porous material.
;
_vrf_PLAT880_publication_text
;
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.
;
_vrf_PLAT242_publication_text
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         C8 Check 
RESPONSE: Temperature factors refined with one variable per atom type 
and constraint in reasonable area (Bi lower than O).
;
# end Validation Reply Form