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_1545282
_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         'C27 H40 F N P2 Rh, C H B11 Cl11'
_chemical_formula_sum            'C28 H41 B11 Cl11 F N P2 Rh'
_chemical_formula_weight         1084.33
_chemical_name_common            '[(PNP)RhCF][CHB11Cl11]'
_chemical_name_systematic        '[(PNP)RhCF][CHB11Cl11]'
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.427(5)
_cell_length_b                   19.756(5)
_cell_length_c                   11.606(3)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.26
_cell_volume                     4684(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            49546
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  0.8364
_exptl_absorpt_correction_T_min  0.4087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2168
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,2-difluorobenzene, pentane'
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.560
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         10849
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0764P)^2^+9.0845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                9513
_reflns_number_total             10849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc05391b2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1545280--1545282.cif.
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_cod_original_cell_volume        4683(2)
_cod_database_code               1545282