Self-assembly of dinuclear Pd(ii)/Pt(ii) metallacyclic receptors incorporating N-heterocyclic carbene complexes as corners.
Marcos, Ismael; Domarco, Olaya; Peinador, Carlos; Fenández, Alberto; Fernández, Jesús J; Vázquez-García, Digna; García, Marcos D; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4182–4190; doi:10.1039/c6dt04476j

data_7042205
_publ_section_title
;
 Self-assembly of dinuclear Pd(ii)/Pt(ii) metallacyclic receptors
 incorporating N-heterocyclic carbene complexes as corners.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4182
_journal_page_last               4190
_journal_paper_doi               10.1039/c6dt04476j
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C66 H66 F48 N19 O0 P8 Pd2'
_chemical_formula_weight         2497.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-21 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3158(13)
_cell_length_b                   33.160(3)
_cell_length_c                   35.500(2)
_cell_measurement_reflns_used    7182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.386
_cell_measurement_theta_min      4.802
_cell_volume                     22738(3)
_computing_cell_refinement
' SAINT V7.68A (Bruker: Madison, 2009 ) in Apex2 suite.'
_computing_data_collection       'Apex2, Bruker Instrument Service v2010, 1-2'
_computing_data_reduction
'SAINT and XPREP Version 2008/2 (Sheldrick, Bruker AXS Inc.)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker X8 Apex'
_diffrn_measurement_method       'omega-phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1276
_diffrn_reflns_av_unetI/netI     0.1120
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            73947
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.036
_diffrn_reflns_theta_min         1.147
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.7825
_exptl_absorpt_correction_T_min  0.6223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS Version 2008/1 (Sheldrick, Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             9912
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5423
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.399
_refine_ls_R_factor_all          0.2314
_refine_ls_R_factor_gt           0.1396
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3672
_refine_ls_wR_factor_ref         0.3967
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2754
_reflns_number_total             5423
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04476j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7042204--7042205.cif.'
_cod_database_code               7042205
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.952
_shelx_res_checksum              89665