Crystal structure of bis(μ3-isophthalato-κ 3 O:O′:O′′)(μ2-1,4-\ bis((2-propyl-1H-benzo[d]imidazol-1-yl)methyl)benzene-κ2 N:N′)dizinc(II), C22H19N2O4Zn
Xu, Chunying; Liu, Lu; Su, Tong; Li, Shenshen; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 913–915; doi:10.1515/ncrs-2016-0005

data_8107047
_publ_section_title
;
 Crystal structure of bis(\m3-isophthalato-\k 3
 O:O&#x2032;:O&#x2032;&#x2032;)(\m2-1,4-\
 bis((2-propyl-1H-benzo[d]imidazol-1-yl)methyl)benzene-\k2
 N:N&#x2032;)dizinc(II), C22H19N2O4Zn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              913
_journal_page_last               915
_journal_paper_doi               10.1515/ncrs-2016-0005
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C22 H19 N2 O4 Zn'
_chemical_formula_weight         440.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                80.31(3)
_cell_angle_beta                 82.66(3)
_cell_angle_gamma                69.90(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7451(17)
_cell_length_b                   8.9609(18)
_cell_length_c                   12.810(3)
_cell_measurement_temperature    293(2)
_cell_volume                     926.6(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11235
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.743
_exptl_absorpt_coefficient_mu    1.359
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             454
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0200P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3879
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0005_suppl.cif
_cod_data_source_block           1
_cod_database_code               8107047
_shelx_res_checksum              48679
_shelx_hkl_checksum              7981