Cyclopentadienyl benzamidinato chromium complexes as models for alkyl halide activation by chromium reagents.
Gallant, Amanda J.; Smith, Kevin M.; Patrick, Brian O.; Chemical communications (Cambridge, England)  (2002) 2914–2915; doi:10.1039/b207710h

data_7125574
_publ_section_title
;
 Cyclopentadienyl benzamidinato chromium complexes as models for alkyl
 halide activation by chromium reagents.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2914
_journal_page_last               2915
_journal_paper_doi               10.1039/b207710h
_journal_year                    2002
_chemical_formula_moiety         'C18 H28 Cl Cr N2 Si2 '
_chemical_formula_sum            'C18 H28 Cl Cr N2 Si2'
_chemical_formula_weight         416.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2002-07-30
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 104.055(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1145(3)
_cell_length_b                   12.0381(3)
_cell_length_c                   18.5467(9)
_cell_measurement_reflns_used    12358
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      3.16
_cell_volume                     2190.63(14)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03873
_diffrn_reflns_av_sigmaI/netI    0.080
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19652
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.8084
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             876.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.169
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.027
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.1030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w == 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0820
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                3677
_reflns_number_total             4729
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b207710h.txt
_cod_data_source_block           ks005/AG95
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2190.6(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C18 H28 Cl Cr N2 Si2 '
_cod_database_code               7125574