Ruthenium-Catalyzed Ring-Opening Polymerization Syntheses of Poly(organodecaboranes): New Single-Source Boron-Carbide Precursors
Wei, Xiaolan; Carroll, Patrick J.; Sneddon, Larry G.; Chemistry of Materials 18 (2006) 1113–; doi:10.1021/cm0524603

data_4001509
_publ_section_title
;
 Ruthenium-Catalyzed Ring-Opening Polymerization Syntheses of
 Poly(organodecaboranes):&#x00A0; New Single-Source Boron-Carbide
 Precursors
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1113
_journal_paper_doi               10.1021/cm0524603
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C7 H36 B20'
_chemical_formula_weight         336.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.056(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1819(2)
_cell_length_b                   15.9470(3)
_cell_length_c                   11.0751(2)
_cell_measurement_temperature    200(2)
_cell_volume                     2151.50(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'image plate area detector'
_diffrn_measurement_device_type  'Rigaku R-AXIS IIc'
_diffrn_measurement_method       'phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16287
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    0.044
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.131
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.161
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_obs          0.0707
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.1536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1464
_refine_ls_wR_factor_obs         0.1393
_reflns_number_observed          3517
_reflns_number_total             3866
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cm0524603si20051104_125740.cif
_cod_data_source_block           UP3193
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.1536P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+1.1536P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_database_code               4001509