Self-assembly sodalite-like framework.
Solntsev, Pavlo V.; Sieler, Joachim; Chernega, Alexander N.; Howard, Judith A. K.; Gelbrich, Thomas; Domasevitch, Konstantin V.; Dalton transactions (Cambridge, England : 2003)  (2004) 695–696; doi:10.1039/b316981b

data_7013985
_publ_section_title
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 Self-assembly sodalite-like framework.
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_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              695
_journal_page_last               696
_journal_paper_doi               10.1039/b316981b
_journal_year                    2004
_chemical_formula_sum            'C27 H27 Cl11 Cu N8 O8'
_chemical_formula_weight         1045.06
_chemical_name_common
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Copper(ii) Perchlorate 1:2 Complex with 1,2,3,6,7,8-hexahydro-
cinnolino(5,4,3-cde)cinnoline, Chloroform solvate
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_chemical_name_systematic
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Copper(II) Perchlorate 1:2 Complex with
1,2,3,6,7,8-hexahydro-cinnolino[5,4,3-cde]cinnoline, Chloroform solvate
;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   23.7035(14)
_cell_length_b                   23.7035(14)
_cell_length_c                   23.7035(14)
_cell_measurement_temperature    223(2)
_cell_volume                     13318.0(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'omega scans'
_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  0.1437
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36502
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.89389
_exptl_absorpt_correction_T_min  0.72016
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_meas      1.59
_exptl_crystal_density_method    'immersion in chloroform/bromoform'
_exptl_crystal_description       cube
_exptl_crystal_F_000             6300
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.134
_refine_ls_goodness_of_fit_obs   1.187
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1788
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.532
_refine_ls_restrained_S_obs      1.202
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_obs          0.0820
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+71.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2596
_refine_ls_wR_factor_obs         0.1678
_reflns_number_observed          1555
_reflns_number_total             2687
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b316981b.txt
_cod_data_source_block           c1422
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+71.6000P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+71.6000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      I-43m
_cod_database_code               7013985