Aqua[tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II) diperchlorate 4-picoline <i>N</i>-oxide monohydrate
Huilu Wu; Yizhi Li; Yici Gao; Acta Crystallographica Section E 60 (2004) m277–m278; doi:10.1107/S1600536804002053

data_2203305
_publ_section_title
;
 Aqua[tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine]copper(II)
 diperchlorate 4-picoline <i>N</i>-oxide monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m277
_journal_page_last               m278
_journal_paper_doi               10.1107/S1600536804002053
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[Cu (C24 H21 N7) (H2 O)] (Cl O4)2, C6 H7 N O, H2 O'
_chemical_formula_moiety
'C24 H23 Cu N7 O 2+, C6 H7 N O, 2Cl O4 1-, H2 O'
_chemical_formula_sum            'C30 H32 Cl2 Cu N8 O11'
_chemical_formula_weight         815.08
_chemical_name_common
;
Aqua[tris(1H-benzimidazol-2-ylmethyl)amine]copper(II) diperchlorate
4-picoline N-oxide monohydrate
;
_chemical_name_systematic
;
Aqua[tris(1H-benzimidazol-2-ylmethyl)amine]copper(II) diperchlorate
4-picoline N-oxide monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                62.430(2)
_cell_angle_beta                 89.898(2)
_cell_angle_gamma                66.140(2)
_cell_formula_units_Z            2
_cell_length_a                   11.6048(13)
_cell_length_b                   13.8916(15)
_cell_length_c                   14.3273(16)
_cell_measurement_reflns_used    2688
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      2.3
_cell_volume                     1822.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2004) and SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9837
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1057P)^2^+0.3685P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                4936
_reflns_number_total             6971
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6157.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2203305
_cod_database_fobs_code          2203305