Synthesis and Coordination Chemistry of the Bis(imidazole) Ligand, Bis(1-methyl-4,5-diphenylimidaz-2-oyl)(benzyloxy)methane
Rajiv Bhalla; Madeleine Helliwell; C. David Garner; Inorganic Chemistry 36 (1997) 2944–2949; doi:10.1021/ic961204c

data_4323488
_publ_contact_author
;
C. David Garner
The Chemistry Department, University of Manchester, Oxford Road, Manchester,
M13 9PL. U.K.
;
_publ_contact_author_email       Dave.Garner@Manchester.ac.uk
_publ_contact_author_fax         '44 161 275 4616'
_publ_contact_author_phone       '44 161 275 4653/2'
_publ_section_title
;
 Synthesis and Coordination Chemistry of the Bis(imidazole) Ligand,
 Bis(1-methyl-4,5-diphenylimidaz-2-oyl)(benzyloxy)methane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2944
_journal_page_last               2949
_journal_paper_doi               10.1021/ic961204c
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C44 H38 Cl2 Cu N4 O2'
_chemical_formula_weight         789.26
_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
_cell_angle_beta                 112.52(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.171(5)
_cell_length_b                   13.988(3)
_cell_length_c                   17.897(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    303.2
_cell_measurement_theta_max      16.5
_cell_measurement_theta_min      14.6
_cell_volume                     3970.9(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      303.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01057
_diffrn_orient_matrix_UB_12      -0.03118
_diffrn_orient_matrix_UB_13      0.05327
_diffrn_orient_matrix_UB_21      0.01443
_diffrn_orient_matrix_UB_22      0.06358
_diffrn_orient_matrix_UB_23      0.02742
_diffrn_orient_matrix_UB_31      -0.06046
_diffrn_orient_matrix_UB_32      0.00980
_diffrn_orient_matrix_UB_33      -0.00830
_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  0.09251
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       20
_diffrn_reflns_number            6409
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.09
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -15.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            orange
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.507
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     468
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0837
_refine_ls_shift/esd_max         0.1650
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0923
_reflns_number_observed          3420
_reflns_number_total             6171
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            ic961204c_3.cif
_cod_data_source_block           s332-2
_cod_depositor_comments
;
 Correcting the data name order in the GEOM_TORSION loop.

 Antanas Vaitkus,
 2018-08-08

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) +
0.00022|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) + 0.00022|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3970(1)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C44 H38 Cl2 Cu N4 O2 '
_cod_database_code               4323488