#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:31:10 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179752 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/48/7004861.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7004861
loop_
_publ_author_name
'Charmant, Jonathan P. H.'
'Fan, Cheng'
'Norman, Nicholas C.'
'Pringle, Paul G.'
_publ_section_title
;
 Synthesis and reactivity of dichloroboryl complexes of platinum(II).
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              114
_journal_page_last               123
_journal_paper_doi               10.1039/b612039n
_journal_year                    2007
_chemical_formula_moiety         'C9 H27 Cl P3 Pt, B Cl4'
_chemical_formula_sum            'C9 H27 B Cl5 P3 Pt'
_chemical_formula_weight         611.37
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9079(4)
_cell_length_b                   13.2057(4)
_cell_length_c                   16.0316(6)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.23
_cell_volume                     2097.59(13)
_computing_cell_refinement       'SMART v5.625 (Bruker-AXS, 1997-2001)'
_computing_data_collection       'SMART v5.625 (Bruker-AXS, 1997-2001)'
_computing_data_reduction
;
SAINT v7.06A (Bruker-AXS, 1997-2003) & SHELXTL v6.14 (Bruker-AXS, 2003)
;
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.602
_diffrn_detector_type            'Bruker-AXS SMART 6000'
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      'frames, 0.3° width'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS D8'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'glass fibre'
_diffrn_radiation_collimation    'Osmic CMF12-38Cu6 (blue) mirror optics'
_diffrn_radiation_monochromator  'Osmic CMF12-38Cu6 (blue) mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6875
_diffrn_reflns_theta_full        68.89
_diffrn_reflns_theta_max         68.89
_diffrn_reflns_theta_min         4.34
_diffrn_source                   rotating-anode
_diffrn_source_current           120
_diffrn_source_power             4.8
_diffrn_source_size              '3 x 0.3mm'
_diffrn_source_target            Cu
_diffrn_source_type              'MAC Science M18XCE'
_diffrn_source_voltage           40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    20.425
_exptl_absorpt_correction_T_max  0.55
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.500(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3481
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0456P)²+2.3707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0823
_reflns_number_gt                3297
_reflns_number_total             3481
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b612039n.txt
_cod_data_source_block           '[PtCl(PMe3)3][BCl4]'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray'
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 
;
_cod_database_code               7004861
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.98039(3) 0.15644(2) 0.429542(19) 0.01575(10) Uani 1 1 d . . .
Cl1 Cl 1.0051(2) 0.31961(13) 0.37117(13) 0.0286(4) Uani 1 1 d . . .
P1 P 0.9942(2) 0.09098(14) 0.29452(12) 0.0213(4) Uani 1 1 d . . .
P2 P 0.9707(3) 0.00452(14) 0.49355(13) 0.0226(4) Uani 1 1 d . . .
P3 P 0.9536(2) 0.24683(15) 0.55481(12) 0.0210(4) Uani 1 1 d . . .
C5 C 0.8003(10) -0.0245(8) 0.5307(7) 0.035(2) Uani 1 1 d . . .
H5A H 0.8028 -0.0857 0.5653 0.052 Uiso 1 1 calc R . .
H5B H 0.7406 -0.0357 0.4829 0.052 Uiso 1 1 calc R . .
H5C H 0.7663 0.0323 0.5640 0.052 Uiso 1 1 calc R . .
C8 C 1.1142(10) 0.2936(8) 0.5904(7) 0.037(3) Uani 1 1 d . . .
H8A H 1.1006 0.3370 0.6392 0.056 Uiso 1 1 calc R . .
H8B H 1.1571 0.3327 0.5457 0.056 Uiso 1 1 calc R . .
H8C H 1.1722 0.2364 0.6055 0.056 Uiso 1 1 calc R . .
C4 C 1.0164(11) -0.1086(6) 0.4380(6) 0.034(2) Uani 1 1 d . . .
H4A H 1.1136 -0.1081 0.4267 0.051 Uiso 1 1 calc R . .
H4B H 0.9668 -0.1114 0.3851 0.051 Uiso 1 1 calc R . .
H4C H 0.9937 -0.1681 0.4718 0.051 Uiso 1 1 calc R . .
C7 C 0.8760(10) 0.1932(8) 0.6465(6) 0.033(2) Uani 1 1 d . . .
H7A H 0.9257 0.1324 0.6634 0.049 Uiso 1 1 calc R . .
H7B H 0.7822 0.1751 0.6340 0.049 Uiso 1 1 calc R . .
H7C H 0.8779 0.2428 0.6918 0.049 Uiso 1 1 calc R . .
Cl3 Cl 0.9976(2) 0.53827(13) 0.68841(12) 0.0264(4) Uani 1 1 d . . .
Cl5 Cl 1.1565(2) 0.71534(16) 0.62010(15) 0.0303(5) Uani 1 1 d . . .
Cl4 Cl 0.8703(3) 0.74608(19) 0.67915(17) 0.0397(6) Uani 1 1 d . . .
B1 B 0.9865(10) 0.6574(7) 0.6279(6) 0.0256(18) Uani 1 1 d . . .
C2 C 0.8470(9) 0.0166(8) 0.2665(6) 0.025(2) Uani 1 1 d . . .
H2A H 0.7677 0.0608 0.2637 0.038 Uiso 1 1 calc R . .
H2B H 0.8322 -0.0360 0.3087 0.038 Uiso 1 1 calc R . .
H2C H 0.8617 -0.0152 0.2120 0.038 Uiso 1 1 calc R . .
C3 C 0.9971(11) 0.1848(8) 0.2138(5) 0.038(2) Uani 1 1 d . . .
H3A H 1.0816 0.2231 0.2170 0.056 Uiso 1 1 calc R . .
H3B H 0.9206 0.2310 0.2209 0.056 Uiso 1 1 calc R . .
H3C H 0.9907 0.1515 0.1593 0.056 Uiso 1 1 calc R . .
C1 C 1.1411(10) 0.0174(8) 0.2674(7) 0.034(2) Uani 1 1 d . . .
H1A H 1.1302 -0.0101 0.2111 0.050 Uiso 1 1 calc R . .
H1B H 1.1515 -0.0383 0.3072 0.050 Uiso 1 1 calc R . .
H1C H 1.2213 0.0608 0.2693 0.050 Uiso 1 1 calc R . .
C9 C 0.8497(9) 0.3592(7) 0.5429(6) 0.029(2) Uani 1 1 d . . .
H9A H 0.8573 0.4013 0.5931 0.044 Uiso 1 1 calc R . .
H9B H 0.7554 0.3392 0.5350 0.044 Uiso 1 1 calc R . .
H9C H 0.8804 0.3979 0.4943 0.044 Uiso 1 1 calc R . .
Cl2 Cl 0.9237(3) 0.62868(17) 0.52104(15) 0.0382(6) Uani 1 1 d . . .
C6 C 1.0853(10) -0.0057(6) 0.5799(7) 0.031(2) Uani 1 1 d . . .
H6A H 1.0625 -0.0656 0.6131 0.047 Uiso 1 1 calc R . .
H6B H 1.0782 0.0550 0.6148 0.047 Uiso 1 1 calc R . .
H6C H 1.1779 -0.0121 0.5589 0.047 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pt1 P1 95.45(7) . . ?
P2 Pt1 P3 93.34(7) . . ?
P1 Pt1 P3 170.55(7) . . ?
P2 Pt1 Cl1 174.98(9) . . ?
P1 Pt1 Cl1 87.96(7) . . ?
P3 Pt1 Cl1 83.51(7) . . ?
C3 P1 C1 100.7(5) . . ?
C3 P1 C2 102.0(5) . . ?
C1 P1 C2 107.3(4) . . ?
C3 P1 Pt1 114.5(3) . . ?
C1 P1 Pt1 118.0(4) . . ?
C2 P1 Pt1 112.5(3) . . ?
C6 P2 C4 99.2(4) . . ?
C6 P2 C5 108.4(5) . . ?
C4 P2 C5 102.7(5) . . ?
C6 P2 Pt1 113.0(3) . . ?
C4 P2 Pt1 120.2(3) . . ?
C5 P2 Pt1 111.9(3) . . ?
C8 P3 C7 104.7(5) . . ?
C8 P3 C9 104.7(4) . . ?
C7 P3 C9 99.5(5) . . ?
C8 P3 Pt1 110.2(3) . . ?
C7 P3 Pt1 123.0(3) . . ?
C9 P3 Pt1 112.9(3) . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Cl4 B1 Cl3 110.1(5) . . ?
Cl4 B1 Cl5 109.7(5) . . ?
Cl3 B1 Cl5 109.4(5) . . ?
Cl4 B1 Cl2 109.4(5) . . ?
Cl3 B1 Cl2 109.2(5) . . ?
Cl5 B1 Cl2 109.0(5) . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P2 2.2555(18) . ?
Pt1 P1 2.3350(19) . ?
Pt1 P3 2.3512(19) . ?
Pt1 Cl1 2.3618(16) . ?
P1 C3 1.792(9) . ?
P1 C1 1.802(10) . ?
P1 C2 1.815(9) . ?
P2 C6 1.796(10) . ?
P2 C4 1.798(8) . ?
P2 C5 1.831(10) . ?
P3 C8 1.799(10) . ?
P3 C7 1.804(10) . ?
P3 C9 1.816(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
Cl3 B1 1.852(9) . ?
Cl5 B1 1.854(10) . ?
Cl4 B1 1.836(10) . ?
B1 Cl2 1.861(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
