5-Mercaptotetrazolyl-derived metallaboratranes.
Hill, Anthony F.; Schwich, Torsten; Xiong, Yaoyao; Dalton transactions (Cambridge, England : 2003) 48 (2019) 2367–2376; doi:10.1039/c8dt05036h

data_7048695
_publ_section_title
;
 5-Mercaptotetrazolyl-derived metallaboratranes.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2367
_journal_page_last               2376
_journal_paper_doi               10.1039/c8dt05036h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C34 H42 B1 N12 O1 P1 Ru1 S3'
_chemical_formula_sum            'C34 H42 B N12 O P Ru S3'
_chemical_formula_weight         873.61
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             12-07-04
_audit_creation_method           CRYSTALS_ver_14.23
_audit_update_record
;
2018-10-09 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.0341(4)
_cell_length_b                   14.0341(4)
_cell_length_c                   34.1262(10)
_cell_measurement_reflns_used    46391
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     5820.9(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
;
ORTEP-3 for Windows, v. 2.02, 
Based on ORTEP-III (v1.03) by C.K. Johnson and M.N. Burnett.
;
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans with CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            36906
_diffrn_reflns_theta_full        27.478
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.903
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2699.317
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0587
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2969
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.0007921
_refine_ls_shift/su_mean         0.0000930
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ +31.44P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1257
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1257
_reflns_limit_h_max              9
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              44
_reflns_limit_l_min              0
_reflns_number_gt                2345
_reflns_number_total             2977
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.49
_oxford_diffrn_Wilson_scale      104.37
_oxford_refine_ls_r_factor_ref   0.0718
_oxford_refine_ls_scale          0.11161(6)
_oxford_reflns_number_all        2969
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'sch_TH_005_JY10 At 13:37 on 26/ 3'
_cod_data_source_file            c8dt05036h1.cif
_cod_data_source_block           sch_TH_005_JY10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to 'direct'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7048694--7048696.cif.
;
_cod_original_sg_symbol_H-M      'R -3 '
_cod_original_formula_sum        'C34 H42 B1 N12 O1 P1 Ru1 S3'
_cod_database_code               7048695
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, RU(1, U'S) UNTIL O(2) 
CONT N(100,U[ISO]) UNTIL N(303) 
CONT C(2,U'S) UNTIL C(16) 
CONT C(100,U[ISO]) 
CONT C(101,U'S) 
CONT C(200,U[ISO]) 
CONT C(201,U'S) 
CONT C(300,U[ISO]) 
CONT C(301,U'S) UNTIL B(2) 
REM 
EQUIV N(100,U[ISO]) N(200,U[ISO]) N(300,U[ISO]) 
EQUIV N(101,U[ISO]) N(201,U[ISO]) N(301,U[ISO]) 
EQUIV N(102,U[ISO]) N(202,U[ISO]) N(302,U[ISO]) 
EQUIV N(103,U[ISO]) N(203,U[ISO]) N(303,U[ISO]) 
EQUIV C(100,U[ISO]) C(200,U[ISO]) C(300,U[ISO]) 
EQUIV C(101,U'S) C(201,U'S) C(301,U'S) 
REM 
FIX RU(1,U[23]) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   ( 511,X'S) H   (5111,X'S) H   (5112,X'S) H   (5113,X'S) 
RIDE C   ( 512,X'S) H   (5121,X'S) H   (5122,X'S) H   (5123,X'S) 
RIDE C   ( 513,X'S) H   (5131,X'S) H   (5132,X'S) H   (5133,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
U(IJ) 0.0, .0 = S(100) TO S(200) S(200) TO S(300) 
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;