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_4117037
_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            'C41 H34 Cl4 Cr3 N12'
_chemical_formula_weight         984.01
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.996(2)
_cell_length_b                   14.1381(8)
_cell_length_c                   11.3306(13)
_cell_measurement_reflns_used    115
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      9.2
_cell_volume                     2081.9(4)
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8778
_diffrn_reflns_theta_max         22.52
_diffrn_reflns_theta_min         2.13
_diffrn_standards_number         'none (Area detector)'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_type   'none (N/A)'
_exptl_crystal_colour            green-black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       'regular block'
_exptl_crystal_F_000             979
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.401
_refine_ls_goodness_of_fit_obs   1.417
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.401
_refine_ls_restrained_S_obs      1.417
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         -0.161
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+4.5021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1510
_refine_ls_wR_factor_obs         0.1438
_reflns_number_observed          2373
_reflns_number_total             2644
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja9719982B_1.cif
_cod_data_source_block           cmpd1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0543P)^2^+4.5021P] 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^)+(0.0543P)^2^+4.5021P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4117037