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_7021995
_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         'C44 H36 Cl2 Cu2 N16, 2(Cl), 4(C3 H6 N O)'
_chemical_formula_sum            'C56 H64 Cl4 Cu2 N20 O4'
_chemical_formula_weight         1350.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.246(2)
_cell_length_b                   14.0507(15)
_cell_length_c                   22.037(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.58
_cell_volume                     5959.2(12)
_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      90.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            45945
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.9627
_exptl_absorpt_correction_T_min  0.8540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
The 318 electrons per cell removed by SQUEEZE correspond closely to 8
disordered dimethylformamide molecules per cell, or two per Cu dimer.
These are included, in addition to the ordered DMF, in the formula,
density, etc.
;
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0524P)^2^+10.9299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                3418
_reflns_number_total             4699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt52208c.txt
_cod_data_source_block           Uttam22
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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     '-C 2bc 2 '
_cod_original_sg_symbol_H-M      'C m c a '
_cod_database_code               7021995