iClick Synthesis of Network Metallopolymers
Shen, Yu-Hsuan; Ghiviriga, Ion; Abboud, Khalil A.; Schanze, Kirk; Veige, Adam Steven; Dalton Transactions  (2022) –; doi:10.1039/D2DT01624A

data_7711811
_publ_section_title
;
 iClick Synthesis of Network Metallopolymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01624A
_journal_year                    2022
_chemical_formula_sum            'C105 H76 Au4 Cl4 N4 O0.25 P4'
_chemical_formula_weight         2451.24
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-06 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.554(2)
_cell_length_b                   33.635(5)
_cell_length_c                   18.811(3)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.16
_cell_volume                     11072(3)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2014)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2014)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2014'
_computing_publication_material  'SHELXL2015, Sheldrick, G. M. 2015'
_computing_structure_refinement  'SHELXL2015, Sheldrick G. M. 2015'
_computing_structure_solution    'SHELXS2015, Sheldrick G. M. 2015'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'D8 Venture with PHOTON III'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            70789
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.547
_diffrn_reflns_theta_min         1.949
_diffrn_source                   'micro source 3.0'
_exptl_absorpt_coefficient_mu    5.480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       plate
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.174
_exptl_transmission_factor_max   0.4296
_exptl_transmission_factor_min   0.2702
_refine_diff_density_max         4.541
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.476
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         22883
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.476
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0979
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2689
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13770
_reflns_number_total             22883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01624a2.cif
_cod_data_source_block           shen14
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711811
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.183
_shelx_estimated_absorpt_t_max   0.449
_shelx_res_checksum              22681
_shelx_hkl_checksum              29359
_shelx_fab_checksum              14660
_publcif_funding_html
;
;