Synthesis, Crystal Structures, and Catalytic Activity of Dicopper(II) Complexes with Dinucleating Tetraimidazole Ligands [Cu2(RO)(mbipl)](ClO4)2 (R = Me, Et, 2-Pr; Hmbipl = 1,5-Bis[bis[(1-methyl-4-imidazolyl)methyl]amino]-3-pentanol) and [Cu2(MeO)(pbipl)](ClO4)2 (Hpbipl = 1,5-Bis[bis[(1-isopropyl-4-imidazolyl)methyl]amino]-3-pentanol)
Masahito Kodera; Norihisa Terasako; Toshio Kita; Yoshimitsu Tachi; Koji Kano; Mikio Yamazaki; Masayuki Koikawa; Tadashi Tokii; Inorganic Chemistry 36 (1997) 3861–3868; doi:10.1021/ic961267v

data_4323554
_publ_section_title
;
 Synthesis, Crystal Structures, and Catalytic Activity of Dicopper(II)
 Complexes with Dinucleating Tetraimidazole Ligands
 [Cu2(RO)(mbipl)](ClO4)2 (R = Me, Et, 2-Pr; Hmbipl =
 1,5-Bis[bis[(1-methyl-4-imidazolyl)methyl]amino]-3-pentanol) and
 [Cu2(MeO)(pbipl)](ClO4)2 (Hpbipl =
 1,5-Bis[bis[(1-isopropyl-4-imidazolyl)methyl]amino]-3-pentanol)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3861
_journal_page_last               3868
_journal_paper_doi               10.1021/ic961267v
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C31 H45 Cl2 Cu2 N12 O10'
_chemical_formula_weight         943.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Thu Mar 20 20:09:48 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90.54(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.689(1)
_cell_length_b                   24.465(3)
_cell_length_c                   16.228(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      27.4
_cell_volume                     4243.5(8)
_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    SHELXS86
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.08455
_diffrn_orient_matrix_UB_12      0.01326
_diffrn_orient_matrix_UB_13      -0.01776
_diffrn_orient_matrix_UB_21      -0.02382
_diffrn_orient_matrix_UB_22      -0.03809
_diffrn_orient_matrix_UB_23      -0.01605
_diffrn_orient_matrix_UB_31      -0.03222
_diffrn_orient_matrix_UB_32      -0.00662
_diffrn_orient_matrix_UB_33      0.05678
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  2.29
_diffrn_reflns_av_sigmaI/netI    0.106
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6738
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.12
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        -0.17
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   '\DF (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1948.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       0.0003(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   3.058
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     479
_refine_ls_number_reflns         3211
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0734
_refine_ls_shift/esd_max         0.3550
_refine_ls_shift/esd_mean        0.0270
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0812
_reflns_number_observed          3211
_reflns_number_total             6486
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic961267v_1.cif
_cod_data_source_block           ras347_doushisya_Univ._Kod
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4243.3(8)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C31 H45 Cl2 Cu2 N12 O10 '
_cod_database_code               4323554