Tetraaqua(1,10-phenanthroline)cobalt(II) naphthalene-1,5-disulfonate dihydrate
Liu, Yin-Qiu; Wu, Yuan-Xiang; Zeng, Xi-Rui; Wen, He-Rui; Acta Crystallographica Section E 63 (2007) m3120–m3120; doi:10.1107/S160053680705982X

data_2216327
_publ_section_title
;
 Tetraaqua(1,10-phenanthroline)cobalt(II) naphthalene-1,5-disulfonate
 dihydrate
;
_journal_coeditor_code           BT2626
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3120
_journal_page_last               m3120
_journal_paper_doi               10.1107/S160053680705982X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co (C12 H8 N2) (H2 O)4] (C10 H6 O6 S2), 2H2 O'
_chemical_formula_moiety         'C12 H16 Co N2 O4 2+, C10 H6 O6 S2 2-, 2(H2 O)'
_chemical_formula_sum            'C22 H26 Co N2 O12 S2'
_chemical_formula_weight         633.52
_chemical_name_systematic
;
Tetraaqua(1,10-phenanthroline)cobalt(II) naphthalene-1,5-disulfonate
dihydrate
;
_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                 123.867(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.578(4)
_cell_length_b                   12.431(3)
_cell_length_c                   12.462(3)
_cell_measurement_reflns_used    7881
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2748
_cell_measurement_theta_min      0.972302
_cell_volume                     2647.0(10)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Siemens, 1996)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8365
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.417
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.237
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+2.5933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                2353
_reflns_number_total             2590
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2626.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216327
_cod_database_fobs_code          2216327