Crystal structure of (bis((1H-benzo[d]imidazol2-yl)methyl)amine-κ3 N,N′,N′′)-(pyridine-2,6-dicarboxylato-κ3 N,O,O′)zinc(II) — methanol — water (1/2/1), C25H28N6O7Zn
Gu, Jin-Feng; Feng, Rui; Nie, Feng-Mei; Zeitschrift für Kristallographie - New Crystal Structures 234 (2018) 43–45; doi:10.1515/ncrs-2018-0122

data_8105536
_publ_section_title
;
 Crystal structure of (bis((1H-benzo[d]imidazol2-yl)methyl)amine-\k3
 N,N&#x2032;,N&#x2032;&#x2032;)-(pyridine-2,6-dicarboxylato-\k3
 N,O,O&#x2032;)zinc(II) --- methanol --- water (1/2/1), C25H28N6O7Zn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              43
_journal_page_last               45
_journal_paper_doi               10.1515/ncrs-2018-0122
_journal_volume                  234
_journal_year                    2018
_chemical_formula_sum            'C25 H28 N6 O7 Zn'
_chemical_formula_weight         589.90
_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   mixed
_cell_angle_alpha                95.006(2)
_cell_angle_beta                 101.828(3)
_cell_angle_gamma                102.050(4)
_cell_formula_units_Z            2
_cell_length_a                   7.8073(19)
_cell_length_b                   11.350(3)
_cell_length_c                   15.515(4)
_cell_measurement_reflns_used    5337
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.487
_cell_measurement_theta_min      2.438
_cell_volume                     1303.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19781
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.495
_diffrn_reflns_theta_min         2.765
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.9707
_exptl_absorpt_correction_T_min  0.7277
_exptl_absorpt_correction_type   Multi-scans
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.899
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         8528
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0638P)^2^+0.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1153
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7238
_reflns_number_total             8528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0122_suppl.cif
_cod_data_source_block           BO3377
_cod_original_cell_volume        1303.8(5)
_cod_database_code               8105536
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2014-3