Chromium(III) Bis(diketiminate) Complexes
Latreche, Saïda; Schaper, Frank; Organometallics 29 (2010) 2180–; doi:10.1021/om100144y

data_4065806
_publ_section_title
;
 Chromium(III) Bis(diketiminate) Complexes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2180
_journal_paper_doi               10.1021/om100144y
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C47 H51 Cl Cr N5, 0.25(C4 H10 O)'
_chemical_formula_sum            'C48 H53.5 Cl Cr N5 O0.25'
_chemical_formula_weight         791.91
_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-97
_cell_angle_alpha                86.836(4)
_cell_angle_beta                 80.564(5)
_cell_angle_gamma                81.874(4)
_cell_formula_units_Z            4
_cell_length_a                   11.2893(11)
_cell_length_b                   17.8181(17)
_cell_length_c                   22.393(2)
_cell_measurement_reflns_used    4199
_cell_measurement_temperature    150
_cell_measurement_theta_max      42.08
_cell_measurement_theta_min      3.16
_cell_volume                     4396.5(7)
_computing_cell_refinement       'SAINT V7.34A(Bruker AXS, 2007)'
_computing_data_collection       'APEX2  (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT V7.34A(Bruker AXS, 2007)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1986
_diffrn_reflns_av_sigmaI/netI    0.1800
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67699
_diffrn_reflns_theta_full        60.17
_diffrn_reflns_theta_max         60.17
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.987
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.7475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1678
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         11673
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.2085
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2321
_refine_ls_wR_factor_ref         0.3025
_reflns_number_gt                4833
_reflns_number_total             11673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100144y_si_001.cif
_cod_data_source_block           saida5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1583.82
_cod_original_formula_moiety         '4(C47 H51 Cl Cr N5), C4 H10 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4396.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C96 H107 Cl2 Cr2 N10 O0.50'
_cod_database_code               4065806