Zn⋯Zn interactions at nickel and palladium centers
Freitag, Kerstin; Molon, Mariusz; Jerabek, Paul; Dilchert, Katharina; Rösler, Christoph; Seidel, Rüdiger W.; Gemel, Christian; Frenking, Gernot; Fischer, Roland A.; Chem. Sci. 7 (2016) 6413–; doi:10.1039/C6SC02106A

data_1543519
_publ_section_title
;
 Zn&#x22EF;Zn interactions at nickel and palladium centers
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              6413
_journal_paper_doi               10.1039/C6SC02106A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C76 H126 P2 Pd3 Zn6, 3(C7 H8)'
_chemical_formula_sum            'C97 H150 P2 Pd3 Zn6'
_chemical_formula_weight         2089.52
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-05-04 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_cell_angle_alpha                100.247(2)
_cell_angle_beta                 97.965(2)
_cell_angle_gamma                90.646(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2816(3)
_cell_length_b                   13.0205(4)
_cell_length_c                   29.8246(8)
_cell_measurement_reflns_used    18129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.3210
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_cell_volume                     4644.8(2)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4372
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'SuperNova, Agilent Technologies'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43311
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.188
_diffrn_reflns_theta_min         3.452
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.886
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49531
_exptl_absorpt_correction_type   multi-scan
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;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1058
_refine_ls_number_reflns         18285
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0910
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15057
_reflns_number_total             18285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc02106a2.cif
_cod_data_source_block           om959
_cod_depositor_comments
'Adding full bibliography for 1543516--1543520.cif.'
_cod_database_code               1543519
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.609
_shelxl_version_number           2014-3
_shelx_res_checksum              61264