[μ-11,23-Dibromo-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-κ^4^<i>N</i>^3^,<i>N</i>^7^,<i>O</i>,<i>O</i>':κ^4^<i>O</i>,<i>O</i>',<i>N</i>^15^,<i>N</i>^19^]bis[perchloratocopper(II)]
Han-Ping Zhang; Jin-Xia Zhu; Hong Zhou; Zhi-quan Pan; Acta Crystallographica Section E 64 (2008) m340–m340; doi:10.1107/S1600536808000354

data_2217532
_publ_section_title
'[\m-11,23-Dibromo-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-\k^4^<i>N</i>^3^,<i>N</i>^7^,<i>O</i>,<i>O</i>':\k^4^<i>O</i>,<i>O</i>',<i>N</i>^15^,<i>N</i>^19^]bis[perchloratocopper(II)]'
_journal_coeditor_code           HG2366
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m340
_journal_page_last               m340
_journal_paper_doi               10.1107/S1600536808000354
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu2 (C22 H20 Br2 N4 O2) (Cl O4 )2]'
_chemical_formula_moiety         'C22 H20 Br2 Cl2 Cu2 N4 O10'
_chemical_formula_sum            'C22 H20 Br2 Cl2 Cu2 N4 O10'
_chemical_formula_weight         858.22
_chemical_name_systematic
;
[\m-11,23-Dibromo-3,7,15,19-tetraazatricyclo[19.3.1.1^9,13^]\
hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-decaene-25,26-diolato-\
\k^4^<i>N</i>^3^,<i>N</i>^7^,<i>O</i>,<i>O</i>';\
\k^4^<i>O</i>,<i>O</i>',<i>N</i>^15^,<i>N</i>^19^]bis[perchloratocopper(II)]
;
_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_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                 110.901(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7760(18)
_cell_length_b                   8.6253(10)
_cell_length_c                   21.501(3)
_cell_measurement_reflns_used    3876
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      25.97
_cell_measurement_theta_min      2.57
_cell_volume                     2733.2(6)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15132
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    4.740
_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.892
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0613
_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^)+(0.06P)^2^+1.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                3505
_reflns_number_total             5366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2366.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:

'_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_database_code               2217532
_cod_database_fobs_code          2217532