Bis(4,4'-methylenedicyclohexylaminium) μ-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)] tetrahydrate
Hsu, Chen-Yen; Yeh, Chun-Wei; Wu, Chi-Phi; Lin, Chia-Her; Chen, Jhy-Der; Acta Crystallographica Section E 64 (2008) m1412–; doi:10.1107/S1600536808033011

data_2219774
_publ_section_title
;
 Bis(4,4'-methylenedicyclohexylaminium)
 \m-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)] tetrahydrate
;
_journal_coeditor_code           BI2304
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1412
_journal_paper_doi               10.1107/S1600536808033011
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C13 H28 N2)2 [Zn2 (C8 H4 O4) Cl6] , 4H2 O'
_chemical_formula_moiety
'2C13 H28 N2 2+ , C8 H4 Cl6 O4 Zn2 4- , 4H2 O'
_chemical_formula_sum            'C34 H68 Cl6 N4 O8 Zn2'
_chemical_formula_weight         1004.36
_chemical_name_systematic
;
Bis(4,4'-methylenedicyclohexylaminium)
\m-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)] tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.498(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.264(3)
_cell_length_b                   14.202(2)
_cell_length_c                   11.712(2)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      5.74
_cell_volume                     2332.9(7)
_computing_cell_refinement       'XSCANS (Siemens, 1995)'
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5093
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.420
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4071
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0344P)^2^+8.1458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                3405
_reflns_number_total             4071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2304.cif
_cod_data_source_block           I
_cod_original_cell_volume        2333.0(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219774
_cod_database_fobs_code          2219774