Fluorocarbene, fluoroolefin, and fluorocarbyne complexes of Rh
Pell, Christopher J.; Zhu, Yanjun; Huacuja, Rafael; Herbert, David E.; Hughes, Russell P.; Ozerov, Oleg V.; Chem. Sci. 8 (2017) 3178–; doi:10.1039/C6SC05391B

data_1545280
_publ_section_title
;
 Fluorocarbene, fluoroolefin, and fluorocarbyne complexes of Rh
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              3178
_journal_paper_doi               10.1039/C6SC05391B
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C28 H40 F4 N P2 Rh'
_chemical_formula_sum            'C28 H40 F4 N P2 Rh'
_chemical_formula_weight         631.46
_chemical_name_common            PNPRh(C2F4)
_chemical_name_systematic        PNPRh(C2F4)
_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
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 131.487(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.851(7)
_cell_length_b                   9.929(3)
_cell_length_c                   16.292(8)
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.37
_cell_volume                     2769.0(18)
_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      110(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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14428
_diffrn_reflns_theta_full        27.03
_diffrn_reflns_theta_max         27.03
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.9193
_exptl_absorpt_correction_T_min  0.8792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: isooctane'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0465P)^2^+7.1227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                2775
_reflns_number_total             3031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc05391b2.cif
_cod_data_source_block           oz332
_cod_depositor_comments
'Adding full bibliography for 1545280--1545282.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1545280