Abnormal oxazol-4-ylidene and thiazol-4-ylidene rhodium complexes: synthesis, structure, and properties
Jun Zhang; Jun Fu; Xiaolong Su; Xinke Qin; Meixin Zhao; Min Shi; Chem.Commun. 48 (2012) 9625–; doi:10.1039/c2cc35020c

data_7108354
_publ_section_title
;
 Abnormal oxazol-4-ylidene and thiazol-4-ylidene rhodium complexes:
 synthesis, structure, and properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              9625
_journal_paper_doi               10.1039/c2cc35020c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C23 H18 F3 N O4 S2'
_chemical_formula_weight         493.50
_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                106.631(9)
_cell_angle_beta                 98.221(10)
_cell_angle_gamma                103.331(10)
_cell_formula_units_Z            2
_cell_length_a                   7.594(6)
_cell_length_b                   10.726(9)
_cell_length_c                   15.412(12)
_cell_measurement_reflns_used    784
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.150
_cell_measurement_theta_min      2.830
_cell_volume                     1140.7(16)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4714
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        7.14
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.9134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       0.20(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0978
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2606
_refine_ls_wR_factor_ref         0.2740
_reflns_number_gt                3154
_reflns_number_total             3924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35020c.txt
_cod_data_source_block           a20614b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108354