Dichlorobis[4,4,5,5-tetramethyl-2-(2-pyridyl)-4,5-dihydro-1<i>H</i>-imidazol-1-yloxy 3-oxide]copper(II) Bis(dichloromethane) Solvate
Ohba, Shigeru; Kato, Takanari; Yoshioka, Naoki; Inoue, Hidenari; Acta Crystallographica Section C 53 (1997) IUC9700004–; doi:10.1107/S0108270197099538

data_2006146
_publ_section_title
;Dichlorobis[4,4,5,5-tetramethyl-2-(2-pyridyl)-4,5-dihydro-1<i>H</i>-imidazol-1-yloxy
 3-oxide]copper(II) Bis(dichloromethane) Solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700004
_journal_paper_doi               10.1107/S0108270197099538
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu Cl2 (C12 H16 N3 O2)2], 2C H2 Cl2'
_chemical_formula_moiety         'C24 H32 Cl2 Cu1 N6 O4,2(C H2 Cl2)'
_chemical_formula_structural     '(Cu (C12 H16 N3 O2)2 Cl2) (C H2 Cl2)2'
_chemical_formula_sum            'C26 H36 Cl6 Cu N6 O4'
_chemical_formula_weight         772.88
_chemical_name_systematic
;
Bis(2-(2-pyridyl)-4,4,5,5-tetramethyl-4,5-dihydro-[H-imidazolyl-1-oxy
3-oxide)dichlorocopper(II) Bis(methylene chloride) Solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'International Tables Vol.IV(1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.804(2)
_cell_length_b                   14.2080(10)
_cell_length_c                   13.9310(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     1693.9(4)
_computing_cell_refinement
; AFC/MSC Diffractometer Control Program
(Rigaku Corporation, 1993)
;
_computing_data_collection       ' AFC/MSC Diffractometer Control Program'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution
' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1995)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4137
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        21.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2917
_refine_ls_R_factor_obs          .0417
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s ^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0374
_reflns_number_observed          2917
_reflns_number_total             3892
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            qb0002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 22 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C26 H36 Cl6 Cu1 N6 O4'
_cod_database_code               2006146