Synthesis and Characterization of a Family of Systematically Varied Tris(2-pyridyl)methoxymethane Ligands: Copper(I) and Copper(II) Complexes
Robert T. Jonas; T. D. P. Stack; Inorganic Chemistry 37 (1998) 6615–6629; doi:10.1021/ic9713487

data_4323222
_publ_contact_author
;
T. D. P. Stack
Department of Chemistry
Stanford University
Stanford, CA 94305

;
_publ_contact_author_email       ' STACK@LELAND.STANFORD.EDU '
_publ_contact_author_fax         ' (650) 725-0259 '
_publ_contact_author_phone       ' (650) 725-8736 '
_publ_section_title
;
 Synthesis and Characterization of a Family of Systematically Varied
 Tris(2-pyridyl)methoxymethane Ligands: Copper(I) and Copper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6615
_journal_page_last               6629
_journal_paper_doi               10.1021/ic9713487
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C20 H18 Cu F3 N4 O4 S'
_chemical_formula_weight         530.99
_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'
_audit_creation_date             'Wed Jun 24 15:10:27 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2645
_cell_length_b                   13.7838
_cell_length_c                   19.3942
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2192.846
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SAPI91
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.03480
_diffrn_orient_matrix_UB_12      -0.06951
_diffrn_orient_matrix_UB_13      -0.00321
_diffrn_orient_matrix_UB_21      -0.01836
_diffrn_orient_matrix_UB_22      0.00523
_diffrn_orient_matrix_UB_23      -0.05181
_diffrn_orient_matrix_UB_31      0.11542
_diffrn_orient_matrix_UB_32      -0.02007
_diffrn_orient_matrix_UB_33      -0.00238
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  10.26
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_theta_max         23.41
_diffrn_standards_decay_%        -0.79
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow/green
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1080.00
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_exptl_crystal_size_min          0.200
_refine_diff_density_max         -0.53
_refine_diff_density_min         0.59
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.910
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         1772
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         0.0450
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0470
_reflns_number_observed          1772
_reflns_number_total             3636
_reflns_observed_criterion       3.00
_cod_data_source_file            ic9713487_01.cif
_cod_data_source_block           '[L0Cu(CH3CN)](OTf)'
_cod_original_cell_volume        2192.1580
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C20 H18 N4 O4 F3 S Cu'
_cod_database_code               4323222