<i>trans</i>-(Methanol)(methyldiphenylphosphine)bis(pentane-2,4-dionato)cobalt(III) hexafluorophosphate hydrate
Suzuki, Takayoshi; Acta Crystallographica Section C 56 (2000) e118–e119; doi:10.1107/S0108270100002894

data_2010871
_publ_section_title
;<i>trans</i>-(Methanol)(methyldiphenylphosphine)bis(pentane-2,4-dionato)cobalt(III)
 hexafluorophosphate hydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e118
_journal_page_last               e119
_journal_paper_doi               10.1107/S0108270100002894
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Co (C5 H7 O2)2 (C13 H13 P) (C H4 O)] P F6, H2 O'
_chemical_formula_moiety         'C24 H31 Co O5 P 1+, F6 P 1-, H2 O'
_chemical_formula_sum            'C24 H33 Co F6 O6 P2'
_chemical_formula_weight         652.37
_chemical_name_common            trans-[Co(acac)~2~(PMePh~2~)(MeOH)]PF~6~.H~2~O
_chemical_name_systematic
;
trans-(Methanol)(methyldiphenylphosphine)bis(pentane-2,4-dionato)cobalt(III)
Hexafluorophosphate Hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.74(2)
_cell_angle_beta                 97.24(2)
_cell_angle_gamma                80.06(2)
_cell_formula_units_Z            2
_cell_length_a                   10.904(3)
_cell_length_b                   13.184(4)
_cell_length_c                   10.352(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1437.5(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection
'Rigaku/AFC Diffractometer Control (Rigaku, 1985)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation & Rigaku, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .032
_diffrn_reflns_av_sigmaI/netI    .1286
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8835
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .784
_exptl_absorpt_correction_T_max  .999
_exptl_absorpt_correction_T_min  .899
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .500
_exptl_crystal_size_mid          .250
_exptl_crystal_size_min          .200
_refine_diff_density_max         .627
_refine_diff_density_min         -.817
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         8405
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      .964
_refine_ls_R_factor_all          .194
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0481P)^2^+2.2359P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .167
_reflns_number_gt                3541
_reflns_number_total             8405
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0187.cif
_cod_data_source_block           I
_cod_original_cell_volume        1437.4(6)
_cod_database_code               2010871