<i>mer</i>,<i>cis</i>-Chlorotris(dimethylphenylphosphine)nitrido(trifluoromethylsulfonato)rhenium(V)
Abram, U.; Walker, I.; Acta Crystallographica Section C 51 (1995) 1250–1251; doi:10.1107/S0108270195000692

data_2003686
_publ_section_title
<i>mer</i>,<i>cis</i>-Chlorotris(dimethylphenylphosphine)nitrido(trifluoromethylsulfonato)rhenium(V)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1250
_journal_page_last               1251
_journal_paper_doi               10.1107/S0108270195000692
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        '[ReNCl~2~(Me~2~PhP)~3~] + HOSO~2~CF~3~'
_chemical_formula_sum            'C25 H33 Cl F3 N O3 P3 Re S'
_chemical_formula_weight         799.14
_chemical_name_systematic
chlorotris(dimethylphenylphosphine)nitrido(trifluoromethanesulfonato)rhenium(V)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 84.16(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.589(3)
_cell_length_b                   10.164(1)
_cell_length_c                   16.807(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      8.3
_cell_volume                     2989.1(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics
;
SCHAKAL89 (Keller, 1989) and ORTEP (Johnson, 1965)
;
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7366
_diffrn_reflns_theta_max         26.81
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        2.1
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'brownish yellow'
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.793
_refine_ls_extinction_coef       '\c = 0.0049(4)'
_refine_ls_extinction_method
'F~c~^*^ = 1/kF~c~[1 + 0.001\cF~c~^2^\l^3^/sin('
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_obs          0.0513
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0772P)^2^ + 7.0155P] where P =
(F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1469
_refine_ls_wR_factor_obs         0.1201
_reflns_number_observed          4784
_reflns_number_total             6380
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1103.cif
_cod_data_source_block           triflat
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2989.2(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003686