Imido-P(v) trianion supported enantiopure neutral tetrahedral Pd(ii) cages.
Rajasekar, Prabhakaran; Pandey, Swechchha; Paithankar, Harshad; Chugh, Jeetender; Steiner, Alexander; Boomishankar, Ramamoorthy; Chemical communications (Cambridge, England) 54 (2018) 1873–1876; doi:10.1039/c8cc00207j

data_7121185
_publ_section_title
;
 Imido-P(v) trianion supported enantiopure neutral tetrahedral Pd(ii)
 cages.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1873
_journal_page_last               1876
_journal_paper_doi               10.1039/c8cc00207j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C292 H330 N24 O95 P8 Pd24'
_chemical_formula_weight         8497.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-20 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       27
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_diffrn_reflns_limit_k_max       25
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_diffrn_reflns_number            155713
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.430
_diffrn_reflns_theta_min         1.270
_exptl_absorpt_coefficient_mu    1.390
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       prism
_exptl_crystal_F_000             8468
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_refine_diff_density_min         -1.777
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_refine_ls_abs_structure_details
;
 Flack x determined using 15222 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.058(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         40598
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_refine_ls_R_factor_all          0.0755
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_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^)+(0.0621P)^2^+450.7462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1837
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                37277
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc00207j2.cif
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_cod_depositor_comments
'Adding full bibliography for 7121182--7121185.cif.'
_cod_original_cell_volume        16557(3)
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