Structural Modulation of Cu(I) and Cu(II) Complexes of Sterically Hindered Tripyridine Ligands by the Bridgehead Alkyl Groups
Masahito Kodera; Yuuji Kajita; Yoshimitsu Tachi; Koji Kano; Inorganic Chemistry 42 (2003) 1193–1203; doi:10.1021/ic026008m

data_4313178
_publ_section_title
;
 Structural Modulation of Cu(I) and Cu(II) Complexes of Sterically
 Hindered Tripyridine Ligands by the Bridgehead Alkyl Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1193
_journal_page_last               1203
_journal_paper_doi               10.1021/ic026008m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C19 H19 Cu N3 O5 S'
_chemical_formula_weight         464.98
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.422(3)
_cell_length_b                   18.193(3)
_cell_length_c                   13.876(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      13.9
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_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_publication_material
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_refinement
'teXsan for Windows version 1.06 (MSC, 1997-1999)'
_computing_structure_solution
;
SAPI91 (Fan, 1991)
;
_diffrn_ambient_temperature      293.2
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_diffrn_measurement_method       \w-2\q
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
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_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            blue
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_exptl_crystal_density_meas      ?
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_exptl_crystal_size_mid          0.40
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_refine_ls_extinction_coef       0.00000021(4)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.539
_refine_ls_goodness_of_fit_ref   1.540
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         1081
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0830
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1081
_reflns_number_total             2792
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic026008m_4.cif
_cod_data_source_block           '_master_file_afc7*.xtl____'
_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        2126.0(8)
_cod_original_sg_symbol_H-M      'P b c m '
_cod_original_formula_sum        'C19 H19 Cu N3 O5 S '
_cod_database_code               4313178