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_4323226
_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            'C38 H36 Cu F3 N6 O6 S'
_chemical_formula_weight         825.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.01(1)
_cell_angle_beta                 113.583(7)
_cell_angle_gamma                90.010(8)
_cell_formula_units_Z            4
_cell_length_a                   16.778(1)
_cell_length_b                   13.970(2)
_cell_length_c                   16.940(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      9.8
_cell_volume                     3638.9(7)
_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 (Fan, 1991)
;
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_diffrn_orient_matrix_UB_33      -0.00679
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       cubic
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_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.6230
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                3893
_reflns_number_total             6692
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic9713487_05.cif
_cod_data_source_block           '_[(L0)2Cu](OTf)(acetone)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3638.8(7)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C38 H36 Cu F3 N6 O6 S '
_cod_database_code               4323226