Retention of Pt→B Bonding in Oxidative Addition Reactions of the Platinaboratrane [Pt(PPh3){B(mt)3}](Pt→B)10(mt = Methimazolyl)
Crossley, Ian R.; Hill, Anthony F.; Willis, Anthony C.; Organometallics 27 (2008) 312–; doi:10.1021/om700835h

data_4070601
_publ_section_title
;
 Retention of Pt\\rightarrow B Bonding in Oxidative Addition Reactions of
 the Platinaboratrane [Pt(PPh3){B(mt)3}](Pt\\rightarrow B)10(mt =
 Methimazolyl)
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              312
_journal_paper_doi               10.1021/om700835h
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source
;
local
;
_chemical_formula_moiety         ' C12 H15 B I2 N6 Pt S3, 0.5(C3 H6 O) '
_chemical_formula_sum            'C13.5 H18 B I2 N6 O0.5 Pt S3'
_chemical_formula_weight         828.24
_chemical_name_systematic
; 
? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-14-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_audit_update_record
;
2005-11-14 - Report on  C13.5 H18 B I2 N6 O0.5 Pt S3
             by Anthony C. Willis
             for   Anthony F. Hill and Ian Crossley

2005-11-14 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 99.5623(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8899(2)
_cell_length_b                   20.0454(4)
_cell_length_c                   11.3937(2)
_cell_measurement_reflns_used    91167
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2227.38(7)
_computing_cell_refinement
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_data_collection
; 
 COLLECT (Nonius BV, 1997) 
;
_computing_data_reduction
; 
 Denzo/Scalepack (Otwinowski & Minor, 1996) 
;
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution
; 
 SIR92 (Altomare et al, 1994) 
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; 
Nonius Kappa CCD 
;
_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  0.04
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            43383
_diffrn_reflns_theta_full        27.481
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.723
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.368
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    2.470
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3625
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.024087
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.842 -0.934 0.788 -0.312 0.166 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0179
_refine_ls_wR_factor_gt          0.0162
_refine_ls_wR_factor_ref         0.0162
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3625
_reflns_number_total             5090
_reflns_threshold_expression     I>3u(I)
_cod_data_source_file            om700835h-file002.cif
_cod_data_source_block           irc16
_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_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 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_original_formula_sum        ' C13.5 H18 B I2 N6 O0.5 Pt S3 '
_cod_database_code               4070601