<i>catena</i>-Poly[[<i>cis</i>-diaqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II)]-μ~2~-5-sulfonatosalicylato-κ^2^<i>O</i>:<i>O</i>']
Fan, Sai-Rong; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m1598–m1600; doi:10.1107/S1600536805022920

data_2206472
_publ_section_title
<i>catena</i>-Poly[[<i>cis</i>-diaqua(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)]-\m~2~-5-sulfonatosalicylato-\k^2^<i>O</i>:<i>O</i>']
_journal_coeditor_code           IS6104
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1598
_journal_page_last               m1600
_journal_paper_doi               10.1107/S1600536805022920
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C7 H4 O6 S) (C12 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C19 H16 Co N2 O8 S'
_chemical_formula_sum            'C19 H16 Co N2 O8 S'
_chemical_formula_weight         491.33
_chemical_name_systematic
;
catena-Poly[[cis-diaqua(1,10-phenanthroline-\k^2^N,N')cobalt(II)]-
\m~2~-5-sulfonatosalicylato-\k^2^O:O']
;
_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                 107.6370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3102(8)
_cell_length_b                   7.6342(4)
_cell_length_c                   18.5783(10)
_cell_measurement_reflns_used    4391
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.198
_cell_measurement_theta_min      2.301
_cell_volume                     1934.22(18)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10606
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.048
_exptl_absorpt_correction_T_max  0.8757
_exptl_absorpt_correction_T_min  0.7722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3786
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.301
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0326P)^2^+5.8354P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                3674
_reflns_number_total             3786
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is6104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206472
_cod_database_fobs_code          2206472