Tetrahedral zinc in tetrakis(1-methyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)zinc bis(tetrafluoridoborate)
Reedijk, Jan; van Albada, Gerard A.; Limburg, Bart; Mutikainen, Ilpo; Turpeinen, Urho; Acta Crystallographica Section E 68 (2012) m90–; doi:10.1107/S1600536811054821

data_2233108
_publ_section_title
;
 Tetrahedral zinc in
 tetrakis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)zinc
 bis(tetrafluoridoborate)
;
_journal_coeditor_code           BV2196
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m90
_journal_paper_doi               10.1107/S1600536811054821
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C4 H6 N2)4] (B F4)2'
_chemical_formula_moiety         'C16 H24 N8 Zn 2+, 2(B F4 -)'
_chemical_formula_sum            'C16 H24 B2 F8 N8 Zn'
_chemical_formula_weight         567.42
_chemical_name_systematic
;
tetrakis(1-methyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)zinc
bis(tetrafluoridoborate)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2570(10)
_cell_length_b                   16.0230(10)
_cell_length_c                   21.040(2)
_cell_measurement_reflns_used    17949
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2446.5(4)
_computing_cell_refinement       'DIRAX (Duisenberg 1992)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'COLLECT/EVAL (Nonius, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \f-scan
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17949
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.8121
_exptl_absorpt_correction_T_min  0.7365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.223
_refine_ls_abs_structure_details 'Flack (1983), 1690 Friedel pairs'
_refine_ls_abs_structure_Flack   0.038(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.9793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                3782
_reflns_number_total             4184
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bv2196.cif
_cod_data_source_block           I
_cod_database_code               2233108
_cod_database_fobs_code          2233108