Three monoalkoxy-substituted <i>nido</i>-platinaboranes: [(PPh~3~)~2~PtB~10~H~11~-8-(OCH~3~)], [(PPh~3~)~2~PtB~10~H~11~-8-{OCH(CH~3~)~2~}] and [(PPh~3~)~2~PtB~10~H~10~-9-{OCH(CH~3~)~2~}]
Nie, Yong; Hu, Chun-Hua; Li, Xue; Yong, Wei; Dou, Jian Min; Sun, Jie; Jin, Ruo-Shui; Zheng, Pei-Ju; Acta Crystallographica Section C 57 (2001) 897–899; doi:10.1107/S0108270101007788

data_2012129
_publ_section_title
;
 Three monoalkoxy-substituted <i>nido</i>-platinaboranes:
 [(PPh~3~)~2~PtB~10~H~11~-8-(OCH~3~)],
 [(PPh~3~)~2~PtB~10~H~11~-8-{OCH(CH~3~)~2~}] and
 [(PPh~3~)~2~PtB~10~H~10~-9-{OCH(CH~3~)~2~}]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              897
_journal_page_last               899
_journal_paper_doi               10.1107/S0108270101007788
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Pt (C H14 B10 O) (C18 H15 P)2] , 0.5C H2 Cl2'
_chemical_formula_moiety         'C37 H44 B10 O P2 Pt , 0.5C H2 Cl2'
_chemical_formula_sum            'C37.5 H45 B10 Cl O P2 Pt'
_chemical_formula_weight         912.32
_chemical_name_common
'[(PPh~3~)~2~PtB~10~H~11~-8-(OCH~3~)]0.5(CH~2~Cl~2~)'
_chemical_name_systematic
;
8-methoxy-7,7-bis(triphenylphosphorine-P)-
8,9:10,11-di-\m-H-7-platina-nido-undecaborane dichloromethane hemisolvate
;
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 105.770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.850(2)
_cell_length_b                   25.824(7)
_cell_length_c                   13.308(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.81
_cell_measurement_theta_min      6.77
_cell_volume                     4249.9(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1992)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .910
_diffrn_measured_fraction_theta_max .910
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .048
_diffrn_reflns_av_sigmaI/netI    .045
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7336
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        -1.3%
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.469
_exptl_absorpt_correction_T_max  .544
_exptl_absorpt_correction_T_min  .423
_exptl_absorpt_correction_type   '\y scans'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1812
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.98
_refine_diff_density_min         -1.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         6984
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          .055
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          .030
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0601P)^2^+4.5436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .105
_reflns_number_gt                5607
_reflns_number_total             6984
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1151.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_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C37.50 H45 B10 Cl O P2 Pt'
_cod_database_code               2012129
_cod_database_fobs_code          2012129