Bis(μ-3-nitrophthalato-κ^2^<i>O</i>^1^:<i>O</i>^2^)bis[(thiourea-κ<i>S</i>)zinc] dihydrate
Gao, Hui-Peng; Guo, Ming-Lin; Acta Crystallographica Section E 68 (2012) m264–; doi:10.1107/S1600536812004679

data_2233942
_publ_section_title
;
 Bis(\m-3-nitrophthalato-\k^2^<i>O</i>^1^:<i>O</i>^2^)bis[(thiourea-\k<i>S</i>)zinc]
 dihydrate
;
_journal_coeditor_code           MW2049
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m264
_journal_paper_doi               10.1107/S1600536812004679
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn2 (C8 H3 N O6)2 (C H4 N2 S)4], 2H2 O'
_chemical_formula_moiety         'C20 H22 N10 O12 S4 Zn2, 2(H2 O)'
_chemical_formula_sum            'C20 H26 N10 O14 S4 Zn2'
_chemical_formula_weight         889.49
_chemical_name_systematic
;
Bis(\m-3-nitrophthalato-\k^2^<i>O</i>^1^:<i>O</i>^2^)bis[(thiourea-
\k<i>S</i>)zinc] dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.960(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.661(3)
_cell_length_b                   18.999(7)
_cell_length_c                   11.732(4)
_cell_measurement_reflns_used    6473
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     1649.7(11)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_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      294(2)
_diffrn_detector_area_resol_mean 28.571
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13709
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.504
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0642
_reflns_number_gt                3018
_reflns_number_total             3905
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2049.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233942
_cod_database_fobs_code          2233942