Heterobimetallic Complexes with Phenylcyclopentadienyl Ligand: Syntheses and Structures of Tricarbonylchromium-η6,η5-Phenylcyclopentadienyl-Transition Metal Complexes1
Changtao Qian; Jianhua Guo; Jie Sun; Jian Chen; Peiju Zheng; Inorganic Chemistry 36 (1997) 1286–1295; doi:10.1021/ic951630i

data_4323357
_publ_contact_author
;
    Changtao Qian
 354 Fenglin Ru, Sahnghai, China; zip code  200032
;
_publ_contact_author_email       ' sunjie@pub.sioc.ac.cn '
_publ_contact_author_fax         ' 64166128'
_publ_contact_author_phone       ' 86 - 21 - 64163300 - 3301 '
_publ_section_title
;
 Heterobimetallic Complexes with Phenylcyclopentadienyl Ligand: Syntheses
 and Structures of
 Tricarbonylchromium-\h6,\h5-Phenylcyclopentadienyl-Transition Metal
 Complexes1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1286
_journal_page_last               1295
_journal_paper_doi               10.1021/ic951630i
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C21 H14 Cr O5 Ti'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Tue May 14 13:39:42 1996'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 93.48(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   12.361(4)
_cell_length_b                   12.487(6)
_cell_length_c                   12.531(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    20.0
_cell_measurement_theta_max      21.58
_cell_measurement_theta_min      18.67
_cell_volume                     1930.6(16)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan: PROCESS (MSC)'
_computing_publication_material  'teXsan: FINISH (MSC)'
_computing_structure_refinement  'teXsan: LS (MSC)'
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      20.0
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.07923
_diffrn_orient_matrix_UB_12      -0.01481
_diffrn_orient_matrix_UB_13      -0.01276
_diffrn_orient_matrix_UB_21      -0.00970
_diffrn_orient_matrix_UB_22      0.00766
_diffrn_orient_matrix_UB_23      0.07828
_diffrn_orient_matrix_UB_31      -0.01403
_diffrn_orient_matrix_UB_32      0.07833
_diffrn_orient_matrix_UB_33      -0.01007
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  7.14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3726
_diffrn_reflns_theta_max         24.9943
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu_cm 10.058
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             904.00
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_exptl_crystal_size_min          0.100
_refine_diff_density_max         -0.37638
_refine_diff_density_min         0.37465
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.665
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         1893
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0469
_refine_ls_shift/esd_max         0.0323
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0480
_cod_data_source_file            ic951630i_6.cif
_cod_data_source_block           master_file_afc7*.xtl
_cod_original_cell_volume        1930(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C21 H14 O5 Cr Ti'
_cod_database_code               4323357