[μ-<i>rel</i>-(3<i>R</i>,6S)-10,22-Dichloro-3,6-dimethyl-3,6,14,18-tetraazatricyclo[18.3.1.1^8,12^]pentacosa-1(24),8,10,12(25),13,18,20,22-octane-24,25-diolato-κ^4^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^24^,<i>O</i>^25^:κ^4^<i>N</i>^14^,<i>N</i>^18^,<i>O</i>^24^,<i>O</i>^25^]dicopper(II) perchlorate
Huan Liu; Yi-Zhi Li; Dan Hu; Zhi-Quan Pan; Xue-Lei Hu; Acta Crystallographica Section E 62 (2006) m2530–m2531; doi:10.1107/S1600536806035859

data_2210642
_publ_section_title
;[\m-<i>rel</i>-(3<i>R</i>,6S)-10,22-Dichloro-3,6-dimethyl-3,6,14,18-tetraazatricyclo[18.3.1.1^8,12^]pentacosa-1(24),8,10,12(25),13,18,20,22-octane-24,25-diolato-\k^4^<i>N</i>^3^,<i>N</i>^6^,<i>O</i>^24^,<i>O</i>^25^:\k^4^<i>N</i>^14^,<i>N</i>^18^,<i>O</i>^24^,<i>O</i>^25^]dicopper(II)
 perchlorate
;
_journal_coeditor_code           HG2075
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2530
_journal_page_last               m2531
_journal_paper_doi               10.1107/S1600536806035859
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu2 (C23 H26 Cl2 N4 O2)] (Cl O4)2'
_chemical_formula_moiety         'C23 H26 Cl2 Cu2 N4 O2 2+, 2Cl O4 -'
_chemical_formula_sum            'C23 H26 Cl4 Cu2 N4 O10'
_chemical_formula_weight         787.36
_chemical_name_systematic
;[\m-rel-(3R,6S)-10,22-Dichloro-3,6-dimethyl-3,6,14,18-
tetraazatricyclo[18.3.1.1^8,12^]pentacosa-1(24),8,10,12(25),13,18,20,22-
octane-24,25-diolato-
\k^4^N^3^,N^6^,O^24^,O^25^:\k^4^N^14^,N^18^,O^24^,O^25^]dicopper(II)
 perchlorate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.761(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7105(16)
_cell_length_b                   9.5778(18)
_cell_length_c                   18.104(3)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.91
_cell_measurement_theta_min      2.29
_cell_volume                     1483.8(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_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       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15477
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.854
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.670
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0612
_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^)+(0.05P)^2^+1.88P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                4438
_reflns_number_total             5798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2075.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'
_cod_database_code               2210642
_cod_database_fobs_code          2210642