Synthesis and Structures of Salen-Supported Borates Containing Siloxides
Pingrong Wei; Timothy Keizer; David A. Atwood; Inorganic Chemistry 38 (1999) 3914–3918; doi:10.1021/ic9812003

data_4322197
_publ_section_title
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 Synthesis and Structures of Salen-Supported Borates Containing Siloxides
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3914
_journal_page_last               3918
_journal_paper_doi               10.1021/ic9812003
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C45 H39 B N O3 Si2'
_chemical_formula_weight         708.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                65.8380(10)
_cell_angle_beta                 61.1040(10)
_cell_angle_gamma                64.2100(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6279(9)
_cell_length_b                   13.6578(9)
_cell_length_c                   14.0519(10)
_cell_measurement_reflns_used    4374
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.50
_cell_measurement_theta_min      1.36
_cell_volume                     1994.9(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6629
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.129
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       cube
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.544
_refine_ls_goodness_of_fit_obs   0.526
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         4100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.544
_refine_ls_restrained_S_obs      0.526
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_obs          0.0461
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+8.6749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1350
_refine_ls_wR_factor_obs         0.1194
_reflns_number_observed          3491
_reflns_number_total             4100
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9812003_2.cif
_cod_data_source_block           j
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+8.6749P] 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^)+(0.1104P)^2^+8.6749P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4322197