Reinvestigation of <i>mer</i>,<i>trans</i>-(Acetonitrile)trichlorobis(triphenylphosphine)rhenium(III)
Davis, M.; Bélanger-Gariépy, F.; Zargarian, D.; Beauchamp, A. L.; Acta Crystallographica Section C 53 (1997) 428–430; doi:10.1107/S0108270196014680

data_2006054
_publ_section_title
;Reinvestigation of
 <i>mer</i>,<i>trans</i>-(Acetonitrile)trichlorobis(triphenylphosphine)rhenium(III)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              428
_journal_page_last               430
_journal_paper_doi               10.1107/S0108270196014680
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Re Cl3 (C2 H3 N1) (C18 H15 P)2]'
_chemical_formula_moiety         'Re Cl3 P2 N C38 H33'
_chemical_formula_sum            'C38 H33 Cl3 N P2 Re'
_chemical_formula_weight         858.15
_chemical_name_common
;
Mer,trans-(acetonitrile)trichlorobis(triphenylphosphine)rhenium(III)
;
_chemical_name_systematic
;
(OC-6-13)-(Acetonitrile)trichlorobis(triphenylphosphine)rhenium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'SHELXL93 (Sheldrick, 1993)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.31(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.988(2)
_cell_length_b                   15.154(5)
_cell_length_c                   23.193(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      22.5
_cell_volume                     3510.4(17)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRC-2 and NRC-2A (Ahmed, Hall, Pippy & Huber, 1973)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976) in NRCVAX94 (Gabe et al., 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25391
_diffrn_reflns_theta_max         69.83
_diffrn_reflns_theta_min         3.48
_diffrn_standards_decay_%        'intensity variation: 5.8%'
_diffrn_standards_interval_time  30
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    9.77
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.251
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            green/orange
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.844
_refine_ls_extinction_coef       0.000197(14)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.865
_refine_ls_goodness_of_fit_obs   0.982
_refine_ls_hydrogen_treatment
'H atoms riding (SHELXL93 defaults; C---H 0.93--0.98\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_restrained_S_obs      0.982
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_obs          0.0367
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0205P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0839
_refine_ls_wR_factor_obs         0.0791
_reflns_number_observed          4699
_reflns_number_total             6648
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1219.cif
_cod_data_source_block           dz8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo^2^) +
(0.0205P)^2^] where P = (Fo^2^+2Fc^2^)/3' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w = 1/[\s^2^(Fo^2^) + (0.0205P)^2^] where P =
(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006054