First Cr(II) Complex with a Tetrahedral M4(μ4-O) Core: [M4(μ4-O)(μ-Cl)6(THF)4]
F. Albert Cotton; Carlos A. Murillo; Isabel Pascual; Inorganic Chemistry 38 (1999) 2746–2749; doi:10.1021/ic9814468

data_4322045
_publ_section_title
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 First Cr(II) Complex with a Tetrahedral M4(\m4-O) Core:
 [M4(\m4-O)(\m-Cl)6(THF)4]
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2746
_journal_page_last               2749
_journal_paper_doi               10.1021/ic9814468
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C16 H18 Cl6 Cr4 O5'
_chemical_formula_weight         711.0
_chemical_name_systematic
; 
 ? 
;
_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                   15.239(3)
_cell_length_b                   15.852(3)
_cell_length_c                   11.790(2)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      7.3
_cell_volume                     2848.1(9)
_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  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12084
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         'None (area detector)'
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_type   'None (N/A)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.989
_refine_ls_goodness_of_fit_obs   0.981
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3251
_refine_ls_number_restraints     1
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_refine_ls_restrained_S_obs      0.981
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_obs          0.0393
_refine_ls_shift/esd_max         0.278
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+4.8465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1059
_refine_ls_wR_factor_obs         0.1030
_reflns_number_observed          3183
_reflns_number_total             3254
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9814468.cif
_cod_data_source_block           IC9814468
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+4.8465P] 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^)+(0.0747P)^2^+4.8465P] 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        2848.1(10)
_cod_database_code               4322045