Bimetallic Borate Derivatives of the Salen Ligands
Pingrong Wei; David A. Atwood; Inorganic Chemistry 36 (1997) 4060–4065; doi:10.1021/ic970089i

data_4323563
_publ_section_title
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 Bimetallic Borate Derivatives of the Salen Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4060
_journal_page_last               4065
_journal_paper_doi               10.1021/ic970089i
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C82 H124 B6 N6 O18'
_chemical_formula_weight         1546.73
_chemical_name_common            Salhen({B(OEt)2}2
_chemical_name_systematic
;
 ?
;
_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                88.285(3)
_cell_angle_beta                 82.218(2)
_cell_angle_gamma                76.892(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4718(7)
_cell_length_b                   18.5982(15)
_cell_length_c                   30.832(3)
_cell_measurement_temperature    298(2)
_cell_volume                     4687.7(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'SIEMENS CCD'
_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  0.1182
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            11404
_diffrn_reflns_theta_max         19.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.793
_refine_ls_goodness_of_fit_obs   0.909
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         6942
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.793
_refine_ls_restrained_S_obs      0.909
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_obs          0.1265
_refine_ls_shift/esd_max         -0.095
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1054P)^2^+84.6958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3432
_refine_ls_wR_factor_obs         0.2836
_reflns_number_observed          3946
_reflns_number_total             6942
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970089i_6.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^)+(0.1054P)^2^+84.6958P] 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^)+(0.1054P)^2^+84.6958P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4687.8(7)
_cod_database_code               4323563