<i>catena</i>-Poly[[diaqua(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline)cobalt(II)]-μ-sulfato]
Yu, Jian; Acta Crystallographica Section E 65 (2009) m618–; doi:10.1107/S1600536809016419

data_2222096
_publ_section_title
<i>catena</i>-Poly[[diaqua(1<i>H</i>-imidazo[4,5-<i>f</i>][1,10]phenanthroline)cobalt(II)]-\m-sulfato]
_journal_coeditor_code           LH2814
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m618
_journal_paper_doi               10.1107/S1600536809016419
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (S O4) (C13 H8 N4) (H2 O)2]'
_chemical_formula_moiety         'C13 H12 Co N4 O6 S'
_chemical_formula_sum            'C13 H12 Co N4 O6 S'
_chemical_formula_weight         411.26
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaqua(1<i>H</i>-imidazo[4,5-f][1,10]
phenanthroline)cobalt(II)]-\m-sulfato]
;
_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                 99.353(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.916(4)
_cell_length_b                   7.017(2)
_cell_length_c                   19.690(7)
_cell_measurement_reflns_used    2639
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.10
_cell_volume                     1488.2(9)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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  0.1076
_diffrn_reflns_av_sigmaI/netI    0.1587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7263
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.10
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  0.8779
_exptl_absorpt_correction_T_min  0.7142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.800
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+0.5747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1216
_reflns_number_total             2639
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2814.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222096
_cod_database_fobs_code          2222096