Crystal structure of catena-poly[diaquabis(μ2-3-carboxybenzene-1,2-dicarboxylato-1:2κ2 O:O′)-(μ2-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)-benzene-1:1′κ2 N:N′)dizinc(II)], [Zn2(C26H26N4)(C9H4O6)2(H2O)2]
Xu, Chunying; Li, Jili; Lei, Song; Li, Shenshen; Su, Tong; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 135–138; doi:10.1515/ncrs-2015-0060

data_8106806
_publ_section_title
;
 Crystal structure of
 catena-poly[diaquabis(\m2-3-carboxybenzene-1,2-dicarboxylato-1:2\k2
 O:O&#x2032;)-(\m2-1,4-bis(2-ethylbenzimidazol-1-ylmethyl)-benzene-1:1&#x2032;\k2
 N:N&#x2032;)dizinc(II)], [Zn2(C26H26N4)(C9H4O6)2(H2O)2]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              135
_journal_page_last               138
_journal_paper_doi               10.1515/ncrs-2015-0060
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C22 H18 N2 O7 Zn'
_chemical_formula_weight         487.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.40(3)
_cell_angle_beta                 79.26(3)
_cell_angle_gamma                71.82(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1731(16)
_cell_length_b                   8.7150(17)
_cell_length_c                   15.396(3)
_cell_measurement_reflns_used    5291
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      2.60
_cell_volume                     1001.3(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10082
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  0.8028
_exptl_absorpt_correction_T_min  0.7408
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+0.7004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3321
_reflns_number_total             3522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0060_supp.cif
_cod_data_source_block           1
_cod_original_cell_volume        1001.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106806