Tetrakis(imidazolyl)borate-Based Coordination Polymers: Group II Network Solids, M[B(Im)4]2(H2O)2 (M = Mg, Ca, Sr)
Barton H. Hamilton; Kathryn A. Kelly; Wilhelm Malasi; Christopher J. Ziegler; Inorganic Chemistry 42 (2003) 3067–3073; doi:10.1021/ic026244x

data_4313559
_publ_section_title
;
 Tetrakis(imidazolyl)borate-Based Coordination Polymers: Group II Network
 Solids, M[B(Im)4]2(H2O)2 (M = Mg, Ca, Sr)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3067
_journal_page_last               3073
_journal_paper_doi               10.1021/ic026244x
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C12 H13 B N8'
_chemical_formula_weight         280.11
_chemical_name_common            'tetrakis(imidazolyl)borate conjugate acid'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.932(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.101(2)
_cell_length_b                   9.989(3)
_cell_length_c                   9.209(3)
_cell_measurement_reflns_used    1707
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.01
_cell_volume                     651.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3939
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   2(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2167
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0819P)^2^+0.1150P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                1988
_reflns_number_total             2167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026244xsi20021206_024518_1.cif
_cod_data_source_block           HBIm4
_cod_depositor_comments
;

2020-11-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        651.7(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C24 H26 B2 N16'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     560.23
_cod_database_code               4313559