Use of di-1,4-substituted-1,2,3-triazole "click" ligands to self-assemble dipalladium(II) coordinatively saturated, quadruply stranded helicate cages.
Crowley, James D.; Gavey, Emma L.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 4035–4037; doi:10.1039/c003683h

data_7025796
_publ_section_title
;
 Use of di-1,4-substituted-1,2,3-triazole &quot;click&quot; ligands to
 self-assemble dipalladium(II) coordinatively saturated, quadruply
 stranded helicate cages.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4035
_journal_page_last               4037
_journal_paper_doi               10.1039/c003683h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C96 H80 N24 Pd2, C2 H3 N, 4(B F4), 0.5(H2O)'
_chemical_formula_sum            'C98 H84 B4 F16 N25 O0.5 Pd2'
_chemical_formula_weight         2179.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-02-26T13:55:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.738(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.5603(16)
_cell_length_b                   30.6231(16)
_cell_length_c                   22.7124(13)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.66
_cell_volume                     19743.9(19)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) & Mercury (Macrae et al., 2006)'
_computing_publication_material
'SHELXTL-97 (Sheldrick, 2008) & enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            136929
_diffrn_reflns_theta_full        24.31
_diffrn_reflns_theta_max         24.31
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.841732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             8856
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.747
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         16015
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.1
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0679P)^2^+163.7766P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                14161
_reflns_number_total             16015
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c003683h.txt
_cod_data_source_block           jdc48
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

2018-05-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        19743.9(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_moiety     '2(C96 H80 N24 Pd2), 2(C2 H3 N), 8(B F4), H2O'
_cod_original_formula_sum        'C196 H168 B8 F32 N50 O Pd4 '
_cod_original_formula_units_Z    4
_cod_original_formula_weight     4359.89
_cod_database_code               7025796