(μ~2~-Bicarbonato-κ^2^<i>O</i>,<i>O</i>')[μ~2~-1,4,8,11,14,18,23,27-octaaza-6,16,25(1,3)-tribenzenabicyclo[9.9.9]nonacosaphane]dicopper(II) triperchlorate acetonitrile solvate
Derossi, Sofia; Bond, Andrew D.; McKenzie, Christine J.; Nelson, Jane; Acta Crystallographica Section E 61 (2005) m1379–m1382; doi:10.1107/S1600536805018581

data_2206193
_publ_section_title
;(\m~2~-Bicarbonato-\k^2^<i>O</i>,<i>O</i>')[\m~2~-1,4,8,11,14,18,23,27-octaaza-6,16,25(1,3)-tribenzenabicyclo[9.9.9]nonacosaphane]dicopper(II)
 triperchlorate acetonitrile solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1379
_journal_page_last               m1382
_journal_paper_doi               10.1107/S1600536805018581
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cu2 (C H O3) (C36 H55 N8)] (Cl O4)3 , C2 H3 N'
_chemical_formula_moiety         'C37 H55 Cu2 N8 O3 3+ , 3Cl O4 - , C2 H3 N'
_chemical_formula_sum            'C39 H58 Cl3 Cu2 N9 O15'
_chemical_formula_weight         1126.37
_chemical_name_systematic
;(\m~2~-Bicarbonato-\k^2^O,O')[\m~2~-1,4,8,11,14,18,23,27-octaaza-6,16,25(1,3)-
tribenzenabicyclo[9.9.9]nonacosaphane]dicopper(II)
 triperchlorate
acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.721(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.690(4)
_cell_length_b                   8.862(2)
_cell_length_c                   26.828(5)
_cell_measurement_reflns_used    2245
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      4.80
_cell_volume                     4599.6(16)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker Nonius, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Nonius X8APEX-II CCD area-detector'
_diffrn_measurement_method       'thin-slice \w and \f'
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0883
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16940
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         4.74
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.541
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0686P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                5186
_reflns_number_total             8362
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6220.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206193
_cod_database_fobs_code          2206193