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_7013987
_publ_section_title
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 Self-assembly sodalite-like framework.
;
_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            'C32 H40 Cl2 Cu N8 O8'
_chemical_formula_weight         799.16
_chemical_name_common
;
Copper(ii) Perchlorate 1:2 Complex with 2,2,7,7-tetramethyl-
1,2,3,6,7,8-hexahydro-cinnolino(5,4,3-cde)cinnoline
;
_chemical_name_systematic
;
Copper(II) Perchlorate 1:2 Complex with
2,2,7,7-tetramethyl-1,2,3,6,7,8-hexahydro-cinnolino[5,4,3-cde]cinnoline
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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            2
_cell_length_a                   12.2179(11)
_cell_length_b                   12.2179(11)
_cell_length_c                   11.7783(14)
_cell_measurement_temperature    223(2)
_cell_volume                     1758.2(3)
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6056
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.94267
_exptl_absorpt_correction_T_min  0.82368
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            light-browm
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.121
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_obs          0.0494
_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^)+(0.0544P)^2^+2.2805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1234
_refine_ls_wR_factor_obs         0.1181
_reflns_number_observed          1857
_reflns_number_total             2198
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b316981b.txt
_cod_data_source_block           c1570
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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^)+(0.0544P)^2^+2.2805P] 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^)+(0.0544P)^2^+2.2805P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P4/n
_cod_database_code               7013987