<i>catena</i>-Poly[[[triaquazinc(II)]-μ-2-nitroterephthalato-κ<i>O</i>^1^:κ^2^<i>O</i>^4^,<i>O</i>^4'^] monohydrate]
Guo, Ming-Lin; Guo, Chen-Hu; Acta Crystallographica Section C 63 (2007) m352–m354; doi:10.1107/S0108270107030946

data_2016089
_publ_section_title
;<i>catena</i>-Poly[[[triaquazinc(II)]-\m-2-nitroterephthalato-\k<i>O</i>^1^:\k^2^<i>O</i>^4^,<i>O</i>^4'^]
 monohydrate]
;
_journal_coeditor_code           FA3096
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m352
_journal_page_last               m354
_journal_paper_doi               10.1107/S0108270107030946
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C8 H3 N O6) (H2 O)3] , H2 O'
_chemical_formula_moiety         'C8 H9 N O9 Zn , H2 O'
_chemical_formula_sum            'C8 H11 N O10 Zn'
_chemical_formula_weight         346.55
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaquazinc(II)]-\m-2-nitroterephthalato-
\kO^1^:\k^2^O^4^:O^4'^] monohydrate]
;
_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                 102.633(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8862(12)
_cell_length_b                   20.501(5)
_cell_length_c                   7.7119(13)
_cell_measurement_reflns_used    3987
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.65
_cell_volume                     1216.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6933
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.594
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2489
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0293P)^2^+1.2254P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                2153
_reflns_number_total             2489
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3096.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016089
_cod_database_fobs_code          2016089