Linear Trichromium Complexes with Direct Cr to Cr Contacts. 2. Compounds with Cr3(dipyridylamide)43+ Cores
Rodolphe Clérac; F. Albert Cotton; Lee M. Daniels; Kim R. Dunbar; Carlos A. Murillo; Isabel Pascual; Inorganic Chemistry 39 (2000) 752–756; doi:10.1021/ic991022t

data_4300177
_publ_section_title
;
Linear Trichromium Complexes with Direct Cr to Cr Contacts. 2. Compounds
with Cr3(dipyridylamide)43+ Cores
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              752
_journal_page_last               756
_journal_paper_doi               10.1021/ic991022t
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthesis
_chemical_formula_structural     ' [Cr3(N3C10H8)4(F)(BF4)][BF4].2(CH2Cl2)'
_chemical_formula_sum            'C42 H36 B2 Cl4 Cr3 F9 N12'
_chemical_formula_weight         1199.25
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.878(2)
_cell_length_b                   29.4880(10)
_cell_length_c                   14.245(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    'XP (Siemens, 1996)'
_computing_publication_material  '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       '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  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            44818
_diffrn_reflns_theta_max         22.64
_diffrn_reflns_theta_min         2.16
_diffrn_standards_number         'None (Area detector)'
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       plate
_exptl_crystal_F_000             4824
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1307
_refine_ls_number_reflns         12823
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_obs          0.0676
_refine_ls_shift/esd_max         0.185
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.062P)^2^+52.0P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1733
_refine_ls_wR_factor_obs         0.1506
_reflns_number_observed          10515
_reflns_number_total             12827
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.062P)^2^+52.0P] 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^)+(0.062P)^2^+52.0P] 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               4300177