#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/70/4117006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4117006
loop_
_publ_author_name
'Brian L. Edelbach'
'William D. Jones'
_publ_section_title
;
 Mechanism of Carbon-Fluorine Bond Activation by (C5Me5)Rh(PMe3)H2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7734
_journal_page_last               7742
_journal_paper_doi               10.1021/ja970723r
_journal_volume                  119
_journal_year                    1997
_chemical_formula_moiety         'C19 H25 Cl F4 P Rh '
_chemical_formula_sum            'C19 H25 Cl F4 P Rh'
_chemical_formula_weight         498.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Wed Feb 19 10:09:01 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 96.18(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.153(5)
_cell_length_b                   9.585(8)
_cell_length_c                   30.45(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     4107(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.06232
_diffrn_orient_matrix_UB_12      0.03367
_diffrn_orient_matrix_UB_13      0.01475
_diffrn_orient_matrix_UB_21      0.01894
_diffrn_orient_matrix_UB_22      -0.09818
_diffrn_orient_matrix_UB_23      0.00754
_diffrn_orient_matrix_UB_31      0.02840
_diffrn_orient_matrix_UB_32      -0.00832
_diffrn_orient_matrix_UB_33      -0.02859
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  5.04
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            4011
_diffrn_reflns_theta_max         24.99
_diffrn_standards_decay_%        -0.38
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016.00
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.695
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2666
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         5.0750
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0380
_reflns_number_observed          2666
_reflns_number_total             3838
_reflns_observed_criterion       3.00
_cod_data_source_file            ja970723r_1.cif
_cod_data_source_block           Cp*Rh(PMe3)(C6F4H)Cl
_cod_original_cell_volume        4107(4)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C19 H25 Cl F4 P Rh '
_cod_database_code               4117006
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2   +y,   +z'
'   -x,   +y,1/2-z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
'1/2-x,1/2-y,   -z'
'   +x,   -y,1/2+z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Rh() 0.22915(3) 0.07714(4) 0.36524(1) 0 Uij
Cl() 0.3201(1) -0.0296(2) 0.31174(5) 0 Uij
P() 0.20320(10) 0.2488(2) 0.31347(5) 0 Uij
F(1) 0.2791(2) 0.3959(3) 0.40229(10) 0 Uij
F(2) 0.4242(2) 0.4946(4) 0.4533(1) 0 Uij
F(3) 0.5785(2) 0.0632(4) 0.4509(1) 0 Uij
F(4) 0.4329(2) -0.0408(3) 0.4016(1) 0 Uij
C(1) 0.0786(3) 0.0404(5) 0.3747(2) 0 Uij
C(2) 0.1320(3) 0.0891(5) 0.4143(2) 0 Uij
C(3) 0.1986(4) -0.0169(6) 0.4288(2) 0 Uij
C(4) 0.1939(3) -0.1208(5) 0.3968(2) 0 Uij
C(5) 0.1182(3) -0.0849(6) 0.3627(2) 0 Uij
C(6) -0.0111(3) 0.1052(6) 0.3535(2) 0 Uij
C(7) 0.1081(4) 0.2135(6) 0.4406(2) 0 Uij
C(8) 0.2599(4) -0.0164(8) 0.4716(2) 0 Uij
C(9) 0.2515(4) -0.2533(6) 0.3972(2) 0 Uij
C(10) 0.0859(4) -0.1769(6) 0.3240(2) 0 Uij
C(11) 0.1440(4) 0.1804(6) 0.2624(2) 0 Uij
C(12) 0.1302(4) 0.3977(6) 0.3229(2) 0 Uij
C(13) 0.3093(4) 0.3257(7) 0.2964(2) 0 Uij
C(14) 0.3478(3) 0.1723(5) 0.3969(1) 0 Uij
C(15) 0.3519(3) 0.3068(5) 0.4126(2) 0 Uij
C(16) 0.4281(4) 0.3606(6) 0.4397(2) 0 Uij
C(17) 0.5064(4) 0.2832(7) 0.4534(2) 0 Uij
C(18) 0.5040(4) 0.1494(7) 0.4382(2) 0 Uij
C(19) 0.4283(4) 0.0969(6) 0.4121(2) 0 Uij
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Rh 0 8 -1.118 0.919 'International Tables'
P 0 8 0.102 0.094 'International Tables'
Cl 0 8 0.148 0.159 'International Tables'
F 0 32 0.017 0.010 'International Tables'
C 0 152 0.003 0.002 'International Tables'
H 0 200 0.000 0.000 'International Tables'
