ansa-Chromocene Complexes. 1. Synthesis and Characterization of Cr(II) Carbonyl andtert-Butyl Isocyanide Complexes
Matare, Gilbert J.; Foo, David M.; Kane, Kevin M.; Zehnder, Ralph; Wagener, Marion; Shapiro, Pamela J.; Concolino, Tom; Rheingold, Arnold L.; Organometallics 19 (2000) 1534–; doi:10.1021/om9909993

data_4077721
_publ_section_title
;
 ansa-Chromocene Complexes. 1. Synthesis and Characterization of Cr(II)
 Carbonyl andtert-Butyl Isocyanide Complexes
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1534
_journal_paper_doi               10.1021/om9909993
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C29 H28 Cr O5'
_chemical_formula_weight         508.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 105.4791(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.4156(3)
_cell_length_b                   7.7228(2)
_cell_length_c                   20.6960(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4839.06(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9025
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.9506
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.785
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.785
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2385
_reflns_number_gt                3495
_reflns_number_total             4185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om9909993.cif
_cod_data_source_block           pam14
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4839.06(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4077721