Diiodobis(isopropyldiphenylphosphine oxide-<i>O</i>)cobalt(II)
Bauer, S. K.; Willis, C. J.; Payne, N. C.; Acta Crystallographica Section C 51 (1995) 586–588; doi:10.1107/S0108270194010978

data_2003338
_publ_section_title
;
 Diiodobis(isopropyldiphenylphosphine oxide-<i>O</i>)cobalt(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              586
_journal_page_last               588
_journal_paper_doi               10.1107/S0108270194010978
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
     A solution of CoI~2~ in ethanol was prepared by mixing ethanolic
CoCl~2~(H~2~O)~6~ and NaI in a 1:2 ratio, removing NaCl by filtration, and
reducing volume by vacuum evaporation. A stoichiometric amount of
(CH~3~)~2~CH(C~6~H~5~)~2~P was added and the solution stirred for 1 h.
Evaporation gave a dark green product, recrystallized from ethanol.
Analysis: Found; C 45.70, H 4.28, P 7.20%.  Calculated for
C~30~H~34~CoI~2~O~2~P~2~: C 44.96, H 4.25, P 7.73%.
Data crystals were grown by diffusion using benzene with hexanes.
;
_chemical_formula_sum            'C30 H34 Co I2 O2 P2'
_chemical_formula_weight         801.24
_chemical_melting_point          457.15
_chemical_name_systematic
;
 bis(isopropyldiphenylphosphineoxide)diiodocobalt(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 113.46(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.497(2)
_cell_length_b                   17.505(6)
_cell_length_c                   9.903(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1669.3(10)
_computing_cell_refinement       CAD-4F
_computing_data_collection       'CAD-4F (Enraf-Nonius, 1982)'
_computing_data_reduction        'SDP-PLUS (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'SHELXTL-PC (Siemens, 1993)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1995)'
_computing_structure_solution    SDP-PLUS
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4F diffractometer'
_diffrn_measurement_method       '\q/2\q scans, moving backgrounds'
_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  0.0160
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4327
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   'empirical, \y scans'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      1.567(2)
_exptl_crystal_density_method    'neutral buoyancy in CCl~4~ and hexanes'
_exptl_crystal_description       'irregular blocks'
_exptl_crystal_F_000             786
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.785
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.060
_refine_ls_hydrogen_treatment    'H atoms: riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4039
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_obs          0.0354
_refine_ls_shift/esd_max         0.028
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0579P)^2^+0.6939P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0965
_refine_ls_wR_factor_obs         0.0865
_reflns_number_observed          3449
_reflns_number_total             4042
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1037.cif
_cod_data_source_block           cippr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '184_C' was changed to '457.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1669.3(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003338