[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]copper(II) sulfate monohydrate
Xiao, Zuo-an; Zhan, Dan; Acta Crystallographica Section E 65 (2009) m1461–m1462; doi:10.1107/S1600536809043517

data_2223907
_publ_section_title
;[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]copper(II)
 sulfate monohydrate
;
_journal_coeditor_code           LH2923
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1461
_journal_page_last               m1462
_journal_paper_doi               10.1107/S1600536809043517
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cu (C34 H32 N10)] S O4, H2 O'
_chemical_formula_moiety         'C34 H32 Cu N10, O4 S, H2 O'
_chemical_formula_sum            'C34 H34 Cu N10 O5 S'
_chemical_formula_weight         758.33
_chemical_name_systematic
;
<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(benzimidazol-2-
ylmethyl)ethane-1,2-diamine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2955(8)
_cell_length_b                   14.4622(10)
_cell_length_c                   23.9698(16)
_cell_measurement_reflns_used    2277
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      16.61
_cell_measurement_theta_min      2.29
_cell_volume                     3915.7(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.1230
_diffrn_reflns_av_sigmaI/netI    0.1436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24117
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.285
_refine_ls_abs_structure_details 'Flack (1983), 3025 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0454P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                4146
_reflns_number_total             6894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2923.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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               2223907
_cod_database_fobs_code          2223907