Phosphorus or nitrogen – the first phosphatriptycene in coordination polymer chemistry
Gildenast, Hans; Gruszien, Lukas; Friedt, Felix; Englert, Ulli; Dalton Transactions  (2022) –; doi:10.1039/D2DT00728B

data_7710217
_publ_section_title
;
 Phosphorus or nitrogen -- the first phosphatriptycene in coordination
 polymer chemistry
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00728B
_journal_year                    2022
_chemical_formula_moiety         'C60 H46 Br4 Cd2 N2 O P2 Si2, C2 H3 N'
_chemical_formula_sum            'C62 H49 Br4 Cd2 N3 O P2 Si2'
_chemical_formula_weight         1514.60
_chemical_name_common            15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.72(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.045(10)
_cell_length_b                   16.625(6)
_cell_length_c                   19.776(9)
_cell_measurement_reflns_used    13673
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.16
_cell_measurement_theta_min      0.83
_cell_volume                     5651(5)
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type
;
kappa goniometer at EH1 P24, DESY
;
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            96878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         19.165
_diffrn_reflns_theta_min         0.827
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       plate
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         12926
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0486P)^2^+10.9909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9019
_reflns_number_total             12926
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00728b2.cif
_cod_data_source_block           15
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710217
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              27652