Compounds with Linear, Bonded Trichromium Chains
Cotton, F. Albert; Daniels, Lee M.; Murillo, Carlos A.; Pascual, Isabel; Journal of the American Chemical Society 119 (1997) 10223–10224; doi:10.1021/ja971998+

data_4117039
_publ_section_title
;
 Compounds with Linear, Bonded Trichromium Chains
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_journal_coden_ASTM              JACSAT
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10223
_journal_page_last               10224
_journal_paper_doi               10.1021/ja971998+
_journal_volume                  119
_journal_year                    1997
_chemical_formula_sum            'C48 H50 B2 Cl4 Cr3 F9 N12'
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_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            9
_cell_length_a                   23.8784(14)
_cell_length_b                   29.4880(10)
_cell_length_c                   14.244(8)
_cell_measurement_reflns_used    174
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      18.5
_cell_measurement_theta_min      9.0
_cell_volume                     10030(6)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    XPW
_computing_publication_material  'CIFTAB, SHELXL-93 (Sheldrick, 1993)'
_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       'Frame data from \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         'none (Area detector)'
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   N/A
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       'regular plate'
_exptl_crystal_F_000             4684
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_R_factor_obs          0.0792
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_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+39.7579P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2349
_refine_ls_wR_factor_obs         0.2028
_reflns_number_observed          10513
_reflns_number_total             12827
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9719982B_3.cif
_cod_data_source_block           cmpd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1313P)^2^+39.7579P] 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^)+(0.1313P)^2^+39.7579P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        10029.5(14)
_cod_database_code               4117039