Crystal structure of catena-poly[(μ2-pentane-1,5-dicarboxylato-κ2 O:O′)-(μ2-2-[(1H-imidazol-1-yl)methyl]-6-methyl-1H-benzimidazole-κ2 N:N′)zinc(II)] sesquihydrate, C17H21N4O5.5Zn
Liu, Yan-Ju; Wang, Na; Liu, Ya; Cheng, Fang-Rong; Meng, Xiang-Ru; Zeitschrift für Kristallographie - New Crystal Structures 234 (2018) 73–75; doi:10.1515/ncrs-2018-0181

data_8105546
_publ_section_title
;
 Crystal structure of catena-poly[(\m2-pentane-1,5-dicarboxylato-\k2
 O:O&#x2032;)-(\m2-2-[(1H-imidazol-1-yl)methyl]-6-methyl-1H-benzimidazole-\k2
 N:N&#x2032;)zinc(II)] sesquihydrate, C17H21N4O5.5Zn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              73
_journal_page_last               75
_journal_paper_doi               10.1515/ncrs-2018-0181
_journal_volume                  234
_journal_year                    2018
_chemical_formula_moiety         'C17 H18 N4 O4 Zn, 1.5(H2 O)'
_chemical_formula_sum            'C17 H21 N4 O5.5 Zn'
_chemical_formula_weight         434.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 95.507(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4009(12)
_cell_length_b                   13.8160(18)
_cell_length_c                   15.1299(19)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.99
_cell_measurement_theta_min      2.63
_cell_volume                     1956.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 VENTURE'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29097
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         2.629
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6045
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0056(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2015)'
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0486P)^2^+4.8053P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1495
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2977
_reflns_number_total             3640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0181_suppl.cif
_cod_data_source_block           exp_I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C17 H21 N4 O5.50 Zn'
_cod_database_code               8105546
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.840