Dimorphism of [Bi2O2(OH)](NO3) – the ordered Pna21 structure at 100 K
Weil, Matthias; Missen, Owen P.; Mills, Stuart J.; Acta Crystallographica Section E Crystallographic Communications 79 (2023) 1223–1227; doi:10.1107/S205698902301023X

data_2022958
_publ_section_title
;
 Dimorphism of [Bi2O2(OH)](NO3) -- the ordered Pna21 structure at
 100&#x2005;K
;
_journal_coeditor_code           HB8084
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1223
_journal_page_last               1227
_journal_paper_doi               10.1107/S205698902301023X
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Bi2 O2 (O H)] (N O3)'
_chemical_formula_moiety         'Bi2 H O3 +, N O3 -'
_chemical_formula_sum            'Bi2 H N O6'
_chemical_formula_weight         528.98
_chemical_name_systematic
;
Dioxidodibismuth(III) hydroxide nitrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3854(13)
_cell_length_b                   5.3676(13)
_cell_length_c                   17.051(4)
_cell_measurement_reflns_used    3403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.313
_cell_measurement_theta_min      2.889
_cell_volume                     492.9(2)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9853
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.759
_diffrn_reflns_theta_min         1.194
_exptl_absorpt_coefficient_mu    71.268
_exptl_absorpt_correction_T_max  0.5236
_exptl_absorpt_correction_T_min  0.0169
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(HABITUS; Herrendorf, 1997)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    7.129
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.128
_refine_diff_density_min         -3.609
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         2798
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                2407
_reflns_number_total             2798
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8084sup1.cif
_cod_data_source_block           I
_cod_database_code               2022958
_shelx_estimated_absorpt_t_min   0.060
_shelx_estimated_absorpt_t_max   0.536
_shelx_hkl_checksum              71844
_shelx_res_checksum              47215
_cod_database_fobs_code 2022958