Synthesis of borocarbonitride from a multifunctional Cu(i) boron imidazolate framework.
Wen, Tian; Chen, Er-Xia; Zhang, De-Xiang; Zhang, Jian; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5223–5228; doi:10.1039/c5dt04805b

data_7038347
_publ_section_title
;
 Synthesis of borocarbonitride from a multifunctional Cu(i) boron
 imidazolate framework.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5223
_journal_page_last               5228
_journal_paper_doi               10.1039/c5dt04805b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C28.5 H28 B Cu N6.5 O0.5'
_chemical_formula_weight         543.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-01 deposited with the CCDC.
2016-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.402(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.7669(6)
_cell_length_b                   9.4653(2)
_cell_length_c                   20.6970(5)
_cell_measurement_temperature    173(2)
_cell_volume                     5458.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19508
_diffrn_reflns_theta_full        74.73
_diffrn_reflns_theta_max         74.73
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.373
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2260
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.778
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0684P)^2^+14.1953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                4559
_reflns_number_total             5493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04805b2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7038347--7038348.cif.'
_cod_original_sg_symbol_H-M      I2/a
_cod_original_formula_sum        'C28.50 H28 B Cu N6.50 O0.50'
_cod_database_code               7038347