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_7021998
_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 H61 Cu2 N19 O2, 4(F6 P), 5.55(C3 H7 N O)'
_chemical_formula_sum            'C77.65 H99.85 Cu2 F24 N24.55 O7.55 P4'
_chemical_formula_weight         2204.93
_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                88.774(3)
_cell_angle_beta                 86.565(3)
_cell_angle_gamma                81.906(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0571(11)
_cell_length_b                   14.5591(12)
_cell_length_c                   24.932(2)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    90.0(5)
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      4.79
_cell_volume                     4683.5(7)
_computing_cell_refinement       'Bruker (2006) Apex-II '
_computing_data_collection       'Bruker (2006) Apex-II'
_computing_data_reduction        'Bruker (2006) Apex-II '
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'Bruker SHELXTL (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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            61972
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_T_max  0.7765
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The 124 electrons removed by SQUEEZE correspond to 3.1 molecules of DMF per
unit cell, or 1.55 molecules per Cu dimer. This solvent is included in the
formula, FW, density, etc., but is not in the model.
;
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1242
_refine_ls_number_reflns         16478
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0757
_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^)+(0.1196P)^2^+12.0416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2100
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                15083
_reflns_number_total             16478
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3dt52208c.txt
_cod_data_source_block           Uttam27
_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_cell_volume        4683.4(7)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7021998