Bis(μ-diphenylphosphinato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(diphenylphosphinato-κ<i>O</i>)bis(pyridine-κ<i>N</i>)cobalt(II)]
Liange de Oliveira Diehl; Márcia R. Siqueira; Robert A. Burrow; Acta Crystallographica Section C 62 (2006) m67–m69; doi:10.1107/S0108270106000680

data_2014410
_publ_section_title
Bis(\m-diphenylphosphinato-\k^2^<i>O</i>:<i>O</i>')bis[aqua(diphenylphosphinato-\k<i>O</i>)bis(pyridine-\k<i>N</i>)cobalt(II)]
_journal_coeditor_code           SQ1241
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m67
_journal_page_last               m69
_journal_paper_doi               10.1107/S0108270106000680
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Co2 (C12 H10 O2 P)4 (C5 H5 N)4 (H2 O)2]'
_chemical_formula_moiety         'C68 H64 Co2 N4 O10 P4'
_chemical_formula_sum            'C68 H64 Co2 N4 O10 P4'
_chemical_formula_weight         1338.97
_chemical_name_systematic
;
Bis(\m-diphenylphosphinato-\k^2^O:O')bis[aqua(diphenylphosphinato-
\kO)bis(pyridine-\kN)cobalt(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Hand edited file from SHELXL97'
_cell_angle_alpha                91.609(2)
_cell_angle_beta                 90.390(2)
_cell_angle_gamma                92.774(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7871(4)
_cell_length_b                   11.8221(4)
_cell_length_c                   12.7061(5)
_cell_measurement_reflns_used    8177
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.99
_cell_volume                     1617.77(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'COSMO, APEX2 and BIS (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Make? Model? CCD 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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30066
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         3.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(SADABS; Bruker, 2004; values rescaled by 0.95)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             694
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         9046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+0.0829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                6553
_reflns_number_total             9046
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1241.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2014410
_cod_database_fobs_code          2014410