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_7042204
_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            'C62 H56 Br2 N18 O12 Pt2'
_chemical_formula_weight         1795.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-21 deposited with the CCDC.
2017-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.670(7)
_cell_angle_beta                 98.160(5)
_cell_angle_gamma                111.839(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9630(6)
_cell_length_b                   12.0248(10)
_cell_length_c                   21.8681(16)
_cell_measurement_reflns_used    130604
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.700
_cell_measurement_theta_min      4.308
_cell_volume                     2152.9(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 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'BRUKER APEX X8'
_diffrn_measurement_method       'omega-phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1366
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       27
_diffrn_reflns_number            8888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.688
_diffrn_reflns_theta_min         0.946
_exptl_absorpt_coefficient_mu    4.231
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS, 2012 Sheldrick, G. M.'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       Block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.705
_refine_diff_density_min         -2.552
_refine_diff_density_rms         0.284
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8888
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0939
_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^)+(0.1500P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2516
_refine_ls_wR_factor_ref         0.2707
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5749
_reflns_number_total             8888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04476j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:
'__diffrn_measurement_device_type' tag replaced with
'_diffrn_measurement_device_type' tag.

Automatic conversion script
Id: cif_correct_tags 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7042204--7042205.cif.
;
_cod_database_code               7042204
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.558
_shelx_estimated_absorpt_t_max   0.836
_shelx_res_checksum              13216