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_7021997
_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         'C61 H63 Cu2 N19 O4, 4 (P F6), 4(C3 H7 N O)'
_chemical_formula_sum            'C73 H91 Cu2 F24 N23 O8 P4'
_chemical_formula_weight         2125.65
_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                83.482(7)
_cell_angle_beta                 87.955(8)
_cell_angle_gamma                88.596(7)
_cell_formula_units_Z            2
_cell_length_a                   12.8788(14)
_cell_length_b                   13.7253(14)
_cell_length_c                   25.452(3)
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    95.0(5)
_cell_measurement_theta_max      58.35
_cell_measurement_theta_min      3.50
_cell_volume                     4466.2(9)
_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      95.0(5)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            12307
_diffrn_reflns_theta_full        59.24
_diffrn_reflns_theta_max         59.24
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_T_max  0.8372
_exptl_absorpt_correction_T_min  0.7695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2004)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         12307
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1474
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1182P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                6796
_reflns_number_total             12307
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt52208c.txt
_cod_data_source_block           Uttam29
_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               7021997