[(4<i>RS</i>,7<i>SR</i>)-1-(1<i>H</i>-Benzimidazol-2-ylmethyl-κ<i>N</i>^3^)-1,4,7-triazacyclononane-κ^3^<i>N</i>]bromidocopper(II) bromide
Li, Qing-Xiang; Bing-Zhong He; Jun-Yun Shen; Hai-Yan Xiao; Acta Crystallographica Section E 63 (2007) m1482–m1483; doi:10.1107/S1600536807019137

data_2213276
_publ_section_title
;[(4<i>RS</i>,7<i>SR</i>)-1-(1<i>H</i>-Benzimidazol-2-ylmethyl-\k<i>N</i>^3^)-1,4,7-triazacyclononane-\k^3^<i>N</i>]bromidocopper(II)
 bromide
;
_journal_coeditor_code           DN2154
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1482
_journal_page_last               m1483
_journal_paper_doi               10.1107/S1600536807019137
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu Br (C14 H21 N5)] Br'
_chemical_formula_moiety         'C14 H21 Br Cu N5 +, Br -'
_chemical_formula_sum            'C14 H21 Br2 Cu N5'
_chemical_formula_weight         482.72
_chemical_name_systematic
;
[(4RS,7SR)-1-(1H-Benzimidazol-2-ylmethyl-\kN^3^)-1,4,7-triazacyclononane-
\k^3^N]bromidocopper(II) bromide
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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                   19.525(2)
_cell_length_b                   7.9390(9)
_cell_length_c                   11.2702(12)
_cell_measurement_reflns_used    4123
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.76
_cell_volume                     1747.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12313
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    5.828
_exptl_absorpt_correction_T_max  0.5934
_exptl_absorpt_correction_T_min  0.3886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.284
_refine_ls_abs_structure_details 'Flack (1983), 1789 Friedel pairs measured'
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                3268
_reflns_number_total             3796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2154.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               2213276
_cod_database_fobs_code          2213276