Cyclic pyridyltriazole-Cu(ii) dimers as supramolecular hosts.
Pokharel, Uttam R.; Fronczek, Frank R.; Maverick, Andrew W.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14064–14067; doi:10.1039/c3dt52208c

data_7021996
_publ_section_title
;
 Cyclic pyridyltriazole-Cu(ii) dimers as supramolecular hosts.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14064
_journal_page_last               14067
_journal_paper_doi               10.1039/c3dt52208c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C28 H30 Cl4 Cu2 N10, 1.085(C3 H7 N O), 1.085(C4 H10 O)'
_chemical_formula_sum            'C35.59 H48.44 Cl4 Cu2 N11.09 O2.17'
_chemical_formula_weight         935.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.315(9)
_cell_angle_beta                 91.163(9)
_cell_angle_gamma                105.201(8)
_cell_formula_units_Z            2
_cell_length_a                   11.904(2)
_cell_length_b                   12.344(2)
_cell_length_c                   14.031(3)
_cell_measurement_reflns_used    3594
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      67.81
_cell_measurement_theta_min      3.15
_cell_volume                     1987.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7076
_diffrn_reflns_theta_full        69.10
_diffrn_reflns_theta_max         69.10
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    4.198
_exptl_absorpt_correction_T_max  0.8500
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2004)'
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
>From difference maps, the disordered solvents removed by SQUEEZE appeared to
likely be both dimethylformamide and diethyl ether, in approximately equal
amounts. The 178 electrons correspond to approximately 2.17 molecules of each
per unit cell. The solvent molecules are included in the formula, density,
etc., but are not in the model.
;
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7076
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0810P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                5569
_reflns_number_total             7076
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt52208c.txt
_cod_data_source_block           Uttam31
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7021996