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_4313176
_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            'C22 H24 Cu F6 N4 P'
_chemical_formula_weight         552.97
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.16(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.547(3)
_cell_length_b                   14.025(2)
_cell_length_c                   8.913(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     2312.4(7)
_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
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      296.2
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_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.05027
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_diffrn_orient_matrix_UB_33      -0.10804
_diffrn_radiation_detector       'scintillation counter'
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.01570
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_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0.08
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1128.00
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_refine_diff_density_max         0.56
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.00000014(1)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   0.896
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         1988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     unit
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0360
_refine_ls_wR_factor_ref         0.0360
_reflns_number_gt                1988
_reflns_number_total             2771
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic026008m_2.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        2312.2(7)
_cod_original_sg_symbol_H-M      'C 2/m '
_cod_original_formula_sum        'C22 H24 Cu F6 N4 P '
_cod_database_code               4313176