Reactions of transition-metal nitrido compounds with B(C6F5)3∶ crystal structure of [Re{NB(C6F5)3}(PMe2Ph)(S2CNMe2)2]
Doerrer, Linda H.; Graham, Andrew J.; Green, Malcolm L. H.; Journal of the Chemical Society, Dalton Transactions  (1998) 3941–; doi:10.1039/a805425h

data_7027002
_publ_section_title
;
 Reactions of transition-metal nitrido compounds with B(C6F5)3&#x2236;
 crystal structure of [Re{NB(C6F5)3}(PMe2Ph)(S2CNMe2)2]
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3941
_journal_paper_doi               10.1039/a805425h
_journal_year                    1998
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C32 H23 Re1 S4 P1 F15 N3 B1 '
_chemical_formula_sum            'C32 H23 B F15 N3 P Re S4'
_chemical_formula_weight         1090.75
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             98-04-12
_audit_creation_method           CRYSTALS_ver_07-07-97
_cell_angle_alpha                80.73(4)
_cell_angle_beta                 77.13(5)
_cell_angle_gamma                86.05(5)
_cell_formula_units_Z            2
_cell_length_a                   8.871(5)
_cell_length_b                   13.233(1)
_cell_length_c                   16.7220(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    0
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1887.6(12)
_computing_cell_refinement
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_data_collection       'DIP2000 software Xpress (MAC Science, 1989)'
_computing_data_reduction
;
DIP2000 software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      125
_diffrn_measurement_device_type  '  Enraf-nonius DIP2000 '
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
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_diffrn_reflns_limit_k_min       -16
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_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.62
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'refined from delta-F (Walker & Stuart , 1983)'
_exptl_crystal_colour            ' purple '
_exptl_crystal_density_diffrn    1.92
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' rod '
_exptl_crystal_F_000             1058.35
_exptl_crystal_size_max          0.25
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_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    noref
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_refine_ls_R_factor_obs          0.0421
_refine_ls_shift/su_max          0.000397
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 2.84 0.362 2.06
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0506
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_reflns_observed_criterion       >3.00\s(I)
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_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic ' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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:

data name '_diffrn_measurement_device-type' was replaced with
'_diffrn_measurement_device_type' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        1887.6
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C32 H23 Re1 S4 P1 F15 N3 B1 '
_cod_database_code               7027002
_publ_section_figure_synopsis
;
?
;