[Bis(thiodiphenylphosphino-<i>S</i>)amido]chlorobis(dimethylphenylphosphine-<i>P</i>)nitridorhenium(V)
Abram, U.; Schulz Lang, E.; Dilworth, J. R.; Acta Crystallographica Section C 53 (1997) 289–292; doi:10.1107/S0108270196013790

data_2005991
_publ_section_title
'[Bis(thiodiphenylphosphino-<i>S</i>)amido]chlorobis(dimethylphenylphosphine-<i>P</i>)nitridorhenium(V)'
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              289
_journal_page_last               292
_journal_paper_doi               10.1107/S0108270196013790
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Re N Cl(C24 H20 N P2 S2)(C8 H11 P)2]'
_chemical_formula_moiety         '[ReN(Cl)(C~8~H~11~P)~2~(C~24~H~20~NP~2~S~2~)]'
_chemical_formula_sum            'C40 H42 Cl N2 P4 Re S2'
_chemical_formula_weight         960.41
_chemical_name_systematic
;
Chlorobis(dimethylphenylphosphine){bis(thiodiphenylphosphino)amido-S,S'}-
nitridorhenium(V)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                74.32(7)
_cell_angle_beta                 89.44(7)
_cell_angle_gamma                81.22(6)
_cell_formula_units_Z            4
_cell_length_a                   10.476(1)
_cell_length_b                   19.543(3)
_cell_length_c                   20.690(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      14.07
_cell_measurement_theta_min      9.40
_cell_volume                     4028.3(18)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
CAD-4 Software, SDP (Frenz, 1983),  HKL (Kretschmar, 1994)
;
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       '\w 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18424
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.377
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   'semi-empirical psi scans (Frenz, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.417
_refine_diff_density_min         -1.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.122
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    'H atoms placed in calculated positions'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         15689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_obs          0.0440
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0363P)^2^+7.9532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1045
_refine_ls_wR_factor_obs         0.0846
_reflns_number_observed          11533
_reflns_number_total             15722
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fr1002.cif
_cod_data_source_block           renclpsp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (10
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (20 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0363P)^2^+7.9532P] 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^)+(0.0363P)^2^+7.9532P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4028.0(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2005991