μ-1,2-Bis(4-pyridyl)ethene-κ^2^<i>N</i>:<i>N</i>'-bis(tetraaqua{4-[2-(4-pyridinio)ethenyl]pyridine-κ<i>N</i>}cobalt(II)) hexaaquacobalt(II) tetrakis(sulfate) octahydrate
Xin-Hua Li; Hong-Ping Xiao; Sai-Zhen Yang; Acta Crystallographica Section C 61 (2005) m112–m114; doi:10.1107/S0108270104030434

data_2014701
_publ_section_title
;\m-1,2-Bis(4-pyridyl)ethene-\k^2^<i>N</i>:<i>N</i>'-bis(tetraaqua{4-[2-(4-pyridinio)ethenyl]pyridine-\k<i>N</i>}cobalt(II))
 hexaaquacobalt(II) tetrakis(sulfate) octahydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m112
_journal_page_last               m114
_journal_paper_doi               10.1107/S0108270104030434
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Co2 (C12 H11 N2)2 (C12 H10 N2) (H2 O)8] [Co (H2 O)6] (S O4)4, 8H2 O'
_chemical_formula_moiety
'C36 H48 Co2 N6 O8 6+, Co H12 O6 2+, 4O4 S 2-, 8H2 O'
_chemical_formula_sum            'C36 H76 Co3 N6 O38 S4'
_chemical_formula_weight         1506.06
_chemical_name_systematic
;
\m-1,2-Bis(4-pyridyl)ethene-\k^2^N:N'-bis(tetraaqua{4-[2-(4-
pyridinio)ethenyl]pyridine-\kN}cobalt(II)) hexaaquacobalt(II)
tetrakis(sulfate) octahydrate
;
_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                 93.895(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2353(8)
_cell_length_b                   12.1885(9)
_cell_length_c                   24.9647(19)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.86
_cell_volume                     3107.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '600 frames, delta omega = 2 dgr'
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16014
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0679
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+2.9068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                4657
_reflns_number_total             5517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1033.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_Hall     -p2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014701
_cod_database_fobs_code          2014701