Neutral and Cationic Bis-Chelate Monoorganosilicon(IV) Complexes of 1-Hydroxy-2-pyridinone
Koch, James G.; Brennessel, William W.; Kraft, Bradley M.; Organometallics 36 (2017) 594–; doi:10.1021/acs.organomet.6b00796

data_4086923
_publ_section_title
;
 Neutral and Cationic Bis-Chelate Monoorganosilicon(IV) Complexes of
 1-Hydroxy-2-pyridinone
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              594
_journal_paper_doi               10.1021/acs.organomet.6b00796
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C17 H15 Cl N2 O4 Si, C H Cl3'
_chemical_formula_sum            'C18 H16 Cl4 N2 O4 Si'
_chemical_formula_weight         494.22
_chemical_name_common            sjfbk29
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      29.19
_cell_measurement_theta_min      2.64
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_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -21
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         1.971
_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6393
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_exptl_absorpt_process_details   'SADABS (Sheldrick, 2012)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       needle
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_refine_diff_density_max         0.482
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_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5822
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+1.9289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3830
_reflns_number_total             5822
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            20161212_Combined.cif
_cod_data_source_block           02
_cod_depositor_comments
'Adding full bibliography for 4086922--4086931.cif.'
_cod_database_code               4086923
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.962
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_shelx_hkl_checksum              64120