Supramolecular Architectures and Hydrogen-Bond Directionalities of 4,4′-Biimidazole Metal Complexes Depending on Coordination Geometries
Murata, Tsuyoshi; Yakiyama, Yumi; Nakasuji, Kazuhiro; Morita, Yasushi; Crystal Growth & Design 10 (2010) 4898–; doi:10.1021/cg100958r

data_4502068
_publ_section_title
;
 Supramolecular Architectures and Hydrogen-Bond Directionalities of
 4,4&#x2032;-Biimidazole Metal Complexes Depending on Coordination
 Geometries
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4898
_journal_paper_doi               10.1021/cg100958r
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C12 H12 Cl2 Cu N8 O8 '
_chemical_formula_sum            'C12 H12 Cl2 Cu N8 O8'
_chemical_formula_weight         530.73
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.496(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.038(1)
_cell_length_b                   10.7926(6)
_cell_length_c                   7.4191(5)
_cell_measurement_reflns_used    3562
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     926.05(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9991
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4001
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             534.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.84
_refine_diff_density_min         -1.25
_refine_ls_extinction_coef       0.0000000
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1114
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0757P)^2^+2.6617P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                901
_reflns_number_total             1114
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg100958r_si_002.cif
_cod_data_source_block           '_murata1_'
_cod_original_cell_volume        926.0(1)
_cod_original_formula_sum        'C12 H12 Cl2 Cu N8 O8 '
_cod_database_code               4502068