Dichloridobis(triphenylphosphine oxide)cobalt(II) methanol 0.125-solvate, a lamellar structure
Lancaster, Richard; Pritchard, Robin G.; Acta Crystallographica Section E 63 (2007) m2783–m2784; doi:10.1107/S1600536807050726

data_2216030
_publ_section_title
;
 Dichloridobis(triphenylphosphine oxide)cobalt(II) methanol
 0.125-solvate, a lamellar structure
;
_journal_coeditor_code           KJ2068
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2783
_journal_page_last               m2784
_journal_paper_doi               10.1107/S1600536807050726
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co Cl2 (C18 H15 O1 P1)2], 0.125C H4 O'
_chemical_formula_moiety         'C36 H30 Cl2 Co O2 P2, 0.125(C H4 O)'
_chemical_formula_sum            'C36.125 H30.5 Cl2 Co O2.125 P2'
_chemical_formula_weight         690.13
_chemical_name_systematic
;
Dichloridobis(triphenylphosphine oxide)cobalt(II) methanol solvate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 120.3680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   21.3691(3)
_cell_length_b                   37.1989(8)
_cell_length_c                   19.4382(5)
_cell_measurement_reflns_used    12813
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      1.018
_cell_volume                     13331.5(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'SCALEPACK  and DENZO (Otwinowski & Minor 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.095
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13073
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.8432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5683
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.478
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1559
_refine_ls_number_reflns         13073
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+57.6187P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                9468
_reflns_number_total             13073
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2068.cif
_cod_data_source_block           I
_cod_original_cell_volume        13331.4(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C36.125 H30.50 Cl2 Co O2.125 P2'
_cod_database_code               2216030
_cod_database_fobs_code          2216030