A novel metal-organic framework based on bismuth and trimesic acid: synthesis, structure and properties.
Wang, Guanzhi; Liu, Yuanyuan; Huang, Baibiao; Qin, Xiaoyan; Zhang, Xiaoyang; Dai, Ying; Dalton transactions (Cambridge, England : 2003) 44 (2015) 16238–16241; doi:10.1039/c5dt03111g

data_7036176
_publ_section_title
;
 A novel metal-organic framework based on bismuth and trimesic acid:
 synthesis, structure and properties.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16238
_journal_page_last               16241
_journal_paper_doi               10.1039/c5dt03111g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H10 Bi N O7, C3 H7 N O, 2(C H4 O )'
_chemical_formula_sum            'C17 H25 Bi N O10'
_chemical_formula_weight         626.19
_chemical_name_common            Bi-BTC
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-08-11 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.441(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.137(2)
_cell_length_b                   15.017(3)
_cell_length_c                   11.422(3)
_cell_measurement_reflns_used    7449
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      2.26
_cell_volume                     1715.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19035
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.627
_diffrn_reflns_theta_min         2.260
_exptl_absorpt_coefficient_mu    10.306
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex II Suite software'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.295
_refine_diff_density_min         -3.207
_refine_diff_density_rms         0.301
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         19035
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+22.7131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15529
_reflns_number_total             19035
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03111g6.cif
_cod_data_source_block           Bi-BTC
_cod_depositor_comments          'Adding full bibliography for 7036176.cif.'
_cod_database_code               7036176
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.320
_shelx_estimated_absorpt_t_max   0.683
_shelx_res_checksum              62260