Synthesis and structural characterization of metal complexes with macrocyclic tetracarbene ligands
Fei, Fan; Lu, Taotao; Chen, Xue-tai; Xue, Ziling Ben; New J. Chem. 41 (2017) 13442–13453; doi:10.1039/C7NJ02485A

data_7056643
_publ_section_title
;
 Synthesis and structural characterization of metal complexes with
 macrocyclic tetracarbene ligands
;
_journal_issue                   22
_journal_name_full               'New J. Chem.'
_journal_page_first              13442
_journal_page_last               13453
_journal_paper_doi               10.1039/C7NJ02485A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C40 H40 N8 Pd, 2(F6 P)'
_chemical_formula_sum            'C40 H40 F12 N8 P2 Pd'
_chemical_formula_weight         1029.14
_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
;
2017-09-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                75.270(7)
_cell_angle_beta                 69.306(7)
_cell_angle_gamma                66.767(6)
_cell_formula_units_Z            2
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_cell_length_b                   13.073(4)
_cell_length_c                   16.324(6)
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_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.69
_cell_volume                     2349.8(13)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.1091
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_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14560
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
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_diffrn_reflns_theta_min         2.314
_exptl_absorpt_coefficient_mu    0.548
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_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+1.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1579
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_reflns_number_gt                7036
_reflns_number_total             10118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02485a2.cif
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_cod_original_cell_volume        2350.0(14)
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              51622
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