Equipping metallo-supramolecular macrocycles with functional groups: assemblies of pyridine-substituted urea ligands.
Troff, Ralf W.; Hovorka, Rainer; Weilandt, Torsten; Lützen, Arne; Cetina, Mario; Nieger, Martin; Lentz, Dieter; Rissanen, Kari; Schalley, Christoph A.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 8410–8420; doi:10.1039/c2dt30190c

data_7019341
_publ_section_title
;
 Equipping metallo-supramolecular macrocycles with functional groups:
 assemblies of pyridine-substituted urea ligands.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8410
_journal_page_last               8420
_journal_paper_doi               10.1039/c2dt30190c
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C85.50 H81 Cl3 F12 N8 O16 P4 Pd2 S4'
_chemical_formula_sum            'C85.5 H81 Cl3 F12 N8 O16 P4 Pd2 S4'
_chemical_formula_weight         2275.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-04-26T10:43:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.8410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.0442(5)
_cell_length_b                   19.7734(4)
_cell_length_c                   25.6540(5)
_cell_measurement_reflns_used    319977
_cell_measurement_temperature    173.0(1)
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     11188.2(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.450476E-1
_diffrn_orient_matrix_UB_12      0.21986E-2
_diffrn_orient_matrix_UB_13      -0.157993E-1
_diffrn_orient_matrix_UB_21      0.47048E-2
_diffrn_orient_matrix_UB_22      0.363766E-1
_diffrn_orient_matrix_UB_23      -0.255519E-1
_diffrn_orient_matrix_UB_31      0.20563E-2
_diffrn_orient_matrix_UB_32      -0.350647E-1
_diffrn_orient_matrix_UB_33      -0.274984E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            77842
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.94
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5814
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         3.039
_refine_diff_density_min         -2.629
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1256
_refine_ls_number_reflns         19696
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.147
_refine_ls_R_factor_gt           0.1129
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1814P)^2^+73.8362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3102
_refine_ls_wR_factor_ref         0.3338
_reflns_number_gt                13377
_reflns_number_total             19696
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt30190c.txt
_cod_data_source_block           28a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C85.50 H81 Cl3 F12 N8 O16 P4 Pd2 S4'
_cod_database_code               7019341