Diaquadiperchlorato[μ-11,23-dimethyl-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-1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>'',<i>N</i>''';1:2κ^2^<i>O</i>:<i>O</i>']dicadmium(II) diaqua[μ-11,23-dimethyl-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-1κ^2^<i>N</i>,<i>N</i>';2κ^2^<i>N</i>'',<i>N</i>''';1:2κ^2^<i>O</i>:<i>O</i>']dicadmium(II) diperchlorate
Liu, Bo; Zhou, Hong; Pan, Zhi-Quan; Hu, Xue-Lei; Chen, Lei; Acta Crystallographica Section E 61 (2005) m1295–m1297; doi:10.1107/S1600536805017599

data_2206185
_publ_section_title
;Diaquadiperchlorato[\m-11,23-dimethyl-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-1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>'',<i>N</i>''';1:2\k^2^<i>O</i>:<i>O</i>']dicadmium(II)
 diaqua[\m-11,23-dimethyl-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-1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>'',<i>N</i>''';1:2\k^2^<i>O</i>:<i>O</i>']dicadmium(II)
 diperchlorate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1295
_journal_page_last               m1297
_journal_paper_doi               10.1107/S1600536805017599
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cd2 (Cl O4)2 (C24 H26 N4 O2) (H2 O)2] [Cd2 (C24 H26 N4 O2) (H2 O)2] , 2Cl O4'
_chemical_formula_moiety
' C24 H30 Cd2 Cl2 N4 O12 , C24 H30 Cd2 N4 O4 , 2Cl O4'
_chemical_formula_sum            'C48 H60 Cd4 Cl4 N8 O24'
_chemical_formula_weight         1724.44
_chemical_name_systematic
;
Bis(aqua)bis(diperchlorato)(3,7,15,19-tetraaza-25,26-dihydroxy-11,23-
dimethyltricyclo[19,3,1,1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-
decaene-1\k^2^N,N';2\k^2^N'',N''';1:2\k^2^O:O')dicadmium(II)
bis(aqua)(3,7,15,19-tetraaza-25,26-dihydroxy-11,23-
dimethyltricyclo[19,3,1,1^9,13^]hexacosa-1(25),2,7,9,11,13(26),14,19,21,23-
decaene-1\k^2^N,N';2\k^2^N'',N''';1:2\k^2^O:O')dicadmium(II) diperchlorate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.5120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.5483(15)
_cell_length_b                   12.3987(11)
_cell_length_c                   14.7440(13)
_cell_measurement_reflns_used    5603
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.91
_cell_measurement_theta_min      2.18
_cell_volume                     2914.9(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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16225
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.712
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.986
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5731
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0501
_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^)+(0.054P)^2^+1.6448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                4747
_reflns_number_total             5731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6198.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               2206185
_cod_database_fobs_code          2206185