Diaquabis(4-nitrobenzoato)zinc(II): a redetermination
Necefoglu, Hacali; Clegg, William; Scott, Andrew J.; Acta Crystallographica Section E 57 (2001) m472–m474; doi:10.1107/S1600536801015082

data_2200773
_publ_section_title
;
 Diaquabis(4-nitrobenzoato)zinc(II): a redetermination
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m472
_journal_page_last               m474
_journal_paper_doi               10.1107/S1600536801015082
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn (C7 H4 N1 O4)2 (H2 O1)2]'
_chemical_formula_moiety         'C14 H12 N2 O10 Zn'
_chemical_formula_sum            'C14 H12 N2 O10 Zn'
_chemical_formula_weight         433.63
_chemical_name_systematic
;
Diaquabis(4-nitrobenzoato)zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.019(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.519(4)
_cell_length_b                   5.1011(9)
_cell_length_c                   12.143(2)
_cell_measurement_reflns_used    3034
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      2.2
_cell_volume                     1543.4(4)
_computing_cell_refinement       'local programs'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      160(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full .903
_diffrn_measured_fraction_theta_max .903
_diffrn_measurement_device_type  'Siemens SMART 1K CCD'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0374
_diffrn_reflns_av_sigmaI/netI    .0302
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3124
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  .624
_exptl_absorpt_correction_T_min  .538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(XPREP; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .24
_refine_diff_density_max         .262
_refine_diff_density_min         -.432
_refine_ls_extinction_coef       .0018(4)
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          .0286
_refine_ls_R_factor_gt           .0282
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+3.1320P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0738
_reflns_number_gt                1262
_reflns_number_total             1278
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6053.cif
_cod_data_source_block           I
_cod_original_cell_volume        1543.4(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2200773
_cod_database_fobs_code          2200773