Tricarbonyl(trifluoromethyl)(triphenylphosphine)cobalt
Mullica, Donald F.; Sappenfield, Eric L.; Gipson, Stephen L.; Wilkinson, Chad C.; Acta Crystallographica Section C 53 (1997) 572–574; doi:10.1107/S0108270196015910

data_2006115
_publ_section_title
;
 Tricarbonyl(trifluoromethyl)(triphenylphosphine)cobalt
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              572
_journal_page_last               574
_journal_paper_doi               10.1107/S0108270196015910
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co (C F3) (C18 H15 P) (C O)3]'
_chemical_formula_moiety         'Co C F3 (C O)3 [P (C6 H5)3]'
_chemical_formula_sum            'C22 H15 Co F3 O3 P'
_chemical_formula_weight         474.26
_chemical_name_systematic
;
Trifluoromethyl(cobalt) tricarbonyl triphenylphosphine
;
_chemical_temperature_decomposition 467
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.26(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.823(2)
_cell_length_b                   19.600(2)
_cell_length_c                   11.384(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292
_cell_measurement_theta_max      16.43
_cell_measurement_theta_min      10.18
_cell_volume                     2188.2(6)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1988)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'SHELXTL-Plus, XP (Siemens, 1994)'
_computing_publication_material  'Local CIFGEN program'
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution
'SHELXTL-Plus (Sheldrick, 1989) (heavy-atom Patterson method)'
_diffrn_ambient_temperature      292
_diffrn_measurement_device       'Enraf-Nonius CAD4-F'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4214
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0.6
_diffrn_standards_interval_time  120.0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_density_meas      1.48(3)
_exptl_crystal_density_method
'flotation - heptane and bromotrichloromethane'
_exptl_crystal_description       'clear prism'
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.406
_refine_ls_extinction_coef       0.00010(10)
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 1989)'
_refine_ls_goodness_of_fit_obs   1.590
_refine_ls_hydrogen_treatment    'H atoms in calculated positions'
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2549
_refine_ls_R_factor_all          0.098
_refine_ls_R_factor_obs          .051
_refine_ls_shift/esd_max         0.578
_refine_ls_shift/esd_mean        0.046
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.729
_refine_ls_wR_factor_obs         .065
_reflns_number_observed          2549
_reflns_number_total             3835
_reflns_observed_criterion       >4.0sigma(F)
_cod_data_source_file            fr1018.cif
_cod_data_source_block           gipson12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '467
decomposed'. The value '467 decomposed' was changed to '467'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '467
decomposed'. The value '467 decomposed' was changed to
'467'.

'_refine_ls_matrix_type' value 'Full' changed to 'full'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F) +
0.0004F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F) + 0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2188.3(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C22 H15 Co1 F3 O3 P1'
_cod_database_code               2006115