{2-[Bis(1-methyl-2-benzimidazolylmethyl)amino]-ethanol}chlorocopper(II) Chloride Hydrate
Elliot, D.; Price, C. L.; Martin, L. L.; Taylor, M. R.; Acta Crystallographica Section C 52 (1996) 1421–1423; doi:10.1107/S0108270196001205

data_2005057
_publ_contact_author
;
   Dr Max R. Taylor
   Chemistry Department
   The Flinders University of South Australia
   GPO Box 2100
   Adelaide 5001
   Australia
;
_publ_section_title
;
 {2-[Bis(1-methyl-2-benzimidazolylmethyl)amino]-ethanol}chlorocopper(II)
 Chloride Hydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1421
_journal_page_last               1423
_journal_paper_doi               10.1107/S0108270196001205
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu Cl (C20 H23 N5 O)] Cl , (H2 O)'
_chemical_formula_moiety         'C20 H23 Cl Cu N5 O 1+, Cl 1-, H2 O'
_chemical_formula_structural     '(Cu Cl (C20 H23 N5 O)) Cl (H2 O)'
_chemical_formula_sum            'C20 H25 Cl2 Cu N5 O2'
_chemical_formula_weight         501.90
_chemical_name_systematic
;N-2-hydroxyethyl-N,N-bis[1-methyl-2-benzimidazolylmethyl]aminechlorocopper(II)
 chloride hydrate
;
_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'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.00000
_cell_angle_beta                 99.46(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.336(2)
_cell_length_b                   15.044(4)
_cell_length_c                   17.454(6)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      19.24
_cell_volume                     2159.1(11)
_computing_data_reduction
'Xtal DIFDAT ADDREF ABSORB SORTRF (Hall, Flack & Stewart, 1992)'
_computing_molecular_graphics    Xtal
_computing_publication_material  Xtal_CIFIO
_computing_structure_refinement  Xtal_CRYLSQ
_computing_structure_solution    Xtal
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_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    .043
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.29
_exptl_absorpt_correction_T_max  .6869
_exptl_absorpt_correction_T_min  .6398
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      1.540(10)
_exptl_crystal_density_method
;
  flotation in 1,1,1-trichloroethane and 1,2-dibromoethane
;
_exptl_crystal_description       prism
_exptl_crystal_F_000             1035.77
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_exptl_crystal_size_min          0.27
_refine_diff_density_max         .667
_refine_diff_density_min         -.508
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_obs          .056
_refine_ls_shift/esd_max         .383
_refine_ls_shift/esd_mean        .102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .106
_refine_ls_wR_factor_obs         .104
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_cod_data_source_file            sk1011.cif
_cod_data_source_block           david
_cod_original_cell_volume        2159.0(10)
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005057
_cod_database_fobs_code          2005057