Quadruply Bonded Dichromium Complexes with Variously Fluorinated Formamidinate Ligands
F. Albert Cotton; Carlos A. Murillo; Isabel Pascual; Inorganic Chemistry 38 (1999) 2182–2187; doi:10.1021/ic990007l

data_4321976
_publ_section_title
;
 Quadruply Bonded Dichromium Complexes with Variously Fluorinated
 Formamidinate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2182
_journal_page_last               2187
_journal_paper_doi               10.1021/ic990007l
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        synthesis
_chemical_formula_sum            'C52 H28 Cr2 F8 N8'
_chemical_formula_weight         1020.82
_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           SHELXL
_cell_angle_alpha                69.249(10)
_cell_angle_beta                 73.85(2)
_cell_angle_gamma                84.25(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6060(12)
_cell_length_b                   9.7270(10)
_cell_length_c                   13.6060(11)
_cell_measurement_reflns_used    243
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      4.3
_cell_volume                     1141.9(2)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    XPW
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7363
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         2.21
_diffrn_standards_number         'None (area detector)'
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'green yellowish'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_description       'regular block'
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.280
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.241
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3781
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.193
_refine_ls_restrained_S_obs      1.241
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_obs          0.1188
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1887P)^2^+3.5851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3497
_refine_ls_wR_factor_obs         0.3184
_reflns_number_observed          2928
_reflns_number_total             3784
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990007l_3.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1887P)^2^+3.5851P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1887P)^2^+3.5851P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321976