<i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc]-μ-4-hydroxy-3-sulfonatobenzoato-κ^2^<i>O</i>^3^:<i>O</i>^1^] sesquihydrate]
Fang, Xiang-Qian; Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 68 (2012) m722–; doi:10.1107/S1600536812018740

data_2234921
_publ_section_title
;
 <i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc]-\m-4-hydroxy-3-sulfonatobenzoato-\k^2^<i>O</i>^3^:<i>O</i>^1^]
 sesquihydrate]
;
_journal_coeditor_code           BT5893
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m722
_journal_paper_doi               10.1107/S1600536812018740
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn (C7 H4 O6 S) (C12 H8 N2) (H2 O)2], 1.5H2 O'
_chemical_formula_moiety         'C19 H16 N2 O8 S Zn, 1.5(H2 O)'
_chemical_formula_sum            'C19 H19 N2 O9.5 S Zn'
_chemical_formula_weight         524.79
_chemical_name_systematic
;
<i>catena</i>-Poly[[[diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc]-
\m-4-hydroxy-3-sulfonatobenzoato-\k^2^<i>O</i>^3^:<i>O</i>^1^] sesquihydrate]
;
_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'
_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                 92.8480(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3682(3)
_cell_length_b                   17.3251(6)
_cell_length_c                   28.6686(10)
_cell_measurement_reflns_used    12500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.00
_cell_volume                     4151.2(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       '\w scan'
_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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20011
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.7844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0376P)^2^+5.6207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.1041
_reflns_number_gt                3098
_reflns_number_total             4741
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5893.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C19 H19 N2 O9.50 S Zn'
_cod_database_code               2234921
_cod_database_fobs_code          2234921