Tetrakis(pentafluorobenzenethiolato-κ<i>S</i>)(triphenylphosphine-κ<i>P</i>)osmium(IV): a <i>Z</i>' = 3 structure with a supramolecular double-stranded backbone
Mendoza, María del Consuelo; Bernès, Sylvain; Arroyo, Maribel; Acta Crystallographica Section C 62 (2006) m201–m204; doi:10.1107/S0108270106011413

data_2015290
_publ_section_title
;Tetrakis(pentafluorobenzenethiolato-\k<i>S</i>)(triphenylphosphine-\k<i>P</i>)osmium(IV):
 a <i>Z</i>' = 3 structure with a supramolecular double-stranded backbone
;
_journal_coeditor_code           BM1627
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m201
_journal_page_last               m204
_journal_paper_doi               10.1107/S0108270106011413
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Os (C6 F5 S)4 (C18 H15 P)]'
_chemical_formula_moiety         'C42 H15 F20 Os P S4'
_chemical_formula_sum            'C42 H15 F20 Os P S4'
_chemical_formula_weight         1248.95
_chemical_name_systematic
;
Tetrakis(pentafluorobenzenethiolato-\kS)(triphenylphosphine-\kP)osmium(IV)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 100.051(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   13.0394(13)
_cell_length_b                   44.781(3)
_cell_length_c                   22.8023(17)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      14.01
_cell_measurement_theta_min      3.15
_cell_volume                     13110.3(19)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
;
SHELXTL-Plus and MERCURY (Version 1.4.1; Bruno <i>et al.</i>,  2002)
;
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27759
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        3.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.264
_exptl_absorpt_correction_T_max  0.521
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Tabular prism'
_exptl_crystal_F_000             7224
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.558
_refine_diff_density_min         -1.836
_refine_ls_extinction_coef       0.000195(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL-Plus
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1838
_refine_ls_number_reflns         22988
_refine_ls_number_restraints     1209
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+114.1882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1169
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                15318
_reflns_number_total             22988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm1627.cif
_cod_data_source_block           I
_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 
;
_cod_original_cell_volume        13110.4(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015290
_cod_database_fobs_code          2015290