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_4313182
_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_moiety         'C20 H21 Cu N5 O6 '
_chemical_formula_sum            'C20 H21 Cu N5 O6'
_chemical_formula_weight         490.96
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.222(3)
_cell_length_b                   13.983(4)
_cell_length_c                   9.332(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.4
_cell_volume                     1044.4(6)
_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
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.10882
_diffrn_orient_matrix_UB_12      0.00200
_diffrn_orient_matrix_UB_13      -0.07453
_diffrn_orient_matrix_UB_21      0.06114
_diffrn_orient_matrix_UB_22      -0.00288
_diffrn_orient_matrix_UB_23      -0.08101
_diffrn_orient_matrix_UB_31      -0.00551
_diffrn_orient_matrix_UB_32      -0.07143
_diffrn_orient_matrix_UB_33      0.00117
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.01370
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2668
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        -0.80
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type
;
\y scans (North,Phillips & Matthews, 1968)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             506.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       0.00000488(9)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.985
_refine_ls_goodness_of_fit_ref   1.990
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     289
_refine_ls_number_reflns         2369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0410
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                2369
_reflns_number_total             2504
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic026008m_8.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_sg_symbol_H-M      'P 21 '
_cod_original_formula_sum        'C20 H21 Cu N5 O6 '
_cod_database_code               4313182