Charge-assisted phosph(v)azane anion receptors.
Plajer, Alex J.; Lee, Sanha; Bond, Andrew D.; Goodman, Jonathan M.; Wright, Dominic S.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 3403–3407; doi:10.1039/d0dt00489h

data_7703602
_publ_section_title
;
 Charge-assisted phosph(v)azane anion receptors.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3403
_journal_page_last               3407
_journal_paper_doi               10.1039/d0dt00489h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C52 H68 N4 P4 Pd Se2 2+, 2(B F4 -), C H2 Cl2'
_chemical_formula_sum            'C53 H70 B2 Cl2 F8 N4 P4 Pd Se2'
_chemical_formula_weight         1395.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-01-12 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.458(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8880(4)
_cell_length_b                   19.8347(7)
_cell_length_c                   28.1508(9)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      2.73
_cell_volume                     6079.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       '\w and \f-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46784
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.810
_diffrn_reflns_theta_max         66.810
_diffrn_reflns_theta_min         2.725
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    6.170
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       plate
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.210
_refine_diff_density_min         -1.203
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         10690
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+12.8990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9173
_reflns_number_total             10690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00489h2.cif
_cod_data_source_block           dw_b1_0262_sq
_cod_depositor_comments
'Adding full bibliography for 7703600--7703602.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7703602
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             'AP_79 Se Pd/169'
_cambridge_data_id               DW_B1_0262
_shelx_estimated_absorpt_t_min   0.372
_shelx_estimated_absorpt_t_max   0.748
_shelx_res_checksum              35794
_shelx_fab_checksum              15690