A series of 2D coordination complexes constructed from a flexible bis(methylbenzimidazole) ligand and different dicarboxylates
Lu Liu; Yanhua Liu; Gang Han; Dongqing Wu; Hongwei Hou; Yaoting Fan; Inorganica Chimica Acta 403 (2013) 25–34; doi:

data_1517575
_publ_section_title
;
 A series of 2D coordination complexes constructed from a flexible
 bis(methylbenzimidazole) ligand and different dicarboxylates
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              25
_journal_page_last               34
_journal_volume                  403
_journal_year                    2013
_chemical_formula_moiety         'C28 H30 N4 O7 Zn2, 2(H2 O)'
_chemical_formula_sum            'C28 H34 N4 O9 Zn2'
_chemical_formula_weight         701.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                70.98(3)
_cell_angle_beta                 84.67(3)
_cell_angle_gamma                71.61(3)
_cell_formula_units_Z            2
_cell_length_a                   11.093(2)
_cell_length_b                   12.359(3)
_cell_length_c                   12.561(3)
_cell_measurement_temperature    566(2)
_cell_volume                     1544.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      566(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15177
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_T_max  0.7827
_exptl_absorpt_correction_T_min  0.7390
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5400
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0868P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.2077
_reflns_number_gt                3719
_reflns_number_total             5400
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-403-25-34-5.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1544.8(6)
_cod_database_code               1517575