Mixed-Sandwich Cp*Cr Complexes Containing Poly(methimazolyl)borates (Cp* = C5Me5): Syntheses and Structural and Electrochemical Studies
Kuan, Seah Ling; Leong, Weng Kee; Webster, Richard D.; Goh, Lai Yoong; Organometallics 31 (2012) 273–; doi:10.1021/om2008666

data_4067875
_publ_section_title
;
 Mixed-Sandwich Cp*Cr Complexes Containing Poly(methimazolyl)borates (Cp*
 = C5Me5): Syntheses and Structural and Electrochemical Studies
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              273
_journal_paper_doi               10.1021/om2008666
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C19 H29.5 B Br Cr N4 O0.25 S2'
_chemical_formula_weight         524.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.628(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.3957(16)
_cell_length_b                   11.6257(6)
_cell_length_c                   20.3920(11)
_cell_measurement_reflns_used    1946
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.95
_cell_measurement_theta_min      2.67
_cell_volume                     5031.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21548
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0898P)^2^+48.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2329
_reflns_number_gt                3682
_reflns_number_total             5417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2008666_si_002.cif
_cod_data_source_block           sl10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C19 H29.50 B Br Cr N4 O0.25 S2'
_cod_database_code               4067875