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#$Date: 2022-11-19 01:48:48 +0200 (Sat, 19 Nov 2022) $
#$Revision: 279409 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711810.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711810
loop_
_publ_author_name
'Shen, Yu-Hsuan'
'Ghiviriga, Ion'
'Abboud, Khalil A.'
'Schanze, Kirk'
'Veige, Adam Steven'
_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            'C30 H24 Au2 N6 P2'
_chemical_formula_weight         924.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 97.1990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3378(7)
_cell_length_b                   13.2670(5)
_cell_length_c                   12.2141(4)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.83
_cell_measurement_theta_min      2.37
_cell_volume                     2787.35(18)
_computing_cell_refinement       'Bruker APEX3 (Bruker, 2019)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2019)'
_computing_data_reduction        'Bruker Apex3 SAINT (Bruker, 2019)'
_computing_molecular_graphics    'XP in SHELXTL-plus, Bruker 2019'
_computing_publication_material  'SHELXL2015, Sheldrick, G. M. 2019'
_computing_structure_refinement  'SHELXL2015, Sheldrick G. M. 2019'
_computing_structure_solution    'SHELXS2015, Sheldrick G. M. 2019'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.913
_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  0.0437
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40363
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.208
_diffrn_reflns_theta_min         1.939
_diffrn_source                   'micro source 3.0'
_exptl_absorpt_coefficient_mu    10.662
_exptl_absorpt_correction_T_max  0.4213
_exptl_absorpt_correction_T_min  0.1812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.3841
_exptl_transmission_factor_min   0.2174
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.812
_refine_diff_density_rms         0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         4885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0283
_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/[σ²(Fo²)+(0.0222P)²+7.8481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4288
_reflns_number_total             4885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01624a2.cif
_cod_data_source_block           shen13
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7711810
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.224
_shelx_estimated_absorpt_t_max   0.567
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au 0.08086(2) 0.75261(2) 1.18729(2) 0.02228(6) Uani 1 1 d . . . . .
P1 P 0.17230(4) 0.85299(5) 1.27416(5) 0.02002(13) Uani 1 1 d . . . . .
N1 N -0.03399(15) 0.6710(2) 1.0240(2) 0.0337(5) Uani 1 1 d . . . . .
N2 N -0.00105(16) 0.6554(2) 1.1117(2) 0.0338(5) Uani 1 1 d . . . . .
N3 N -0.0685(2) 0.6794(4) 0.9381(3) 0.0672(12) Uani 1 1 d . . . . .
C1 C 0.21536(15) 0.79695(18) 1.4034(2) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.21838(16) 0.69198(19) 1.4110(2) 0.0235(5) Uani 1 1 d . . . . .
H2A H 0.196581 0.652131 1.350275 0.028 Uiso 1 1 calc R U . . .
C3 C 0.25290(15) 0.6453(2) 1.5064(2) 0.0245(5) Uani 1 1 d . . . . .
H3A H 0.254969 0.573835 1.510334 0.029 Uiso 1 1 calc R U . . .
C11 C 0.13619(15) 0.97484(18) 1.3105(2) 0.0231(5) Uani 1 1 d . . . . .
C12 C 0.0930(2) 0.9831(2) 1.3988(3) 0.0375(7) Uani 1 1 d . . . . .
H12A H 0.083748 0.925336 1.441341 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0633(2) 1.0768(3) 1.4244(4) 0.0468(9) Uani 1 1 d . . . . .
H13A H 0.034443 1.082802 1.485264 0.056 Uiso 1 1 calc R U . . .
C14 C 0.07555(18) 1.1607(2) 1.3625(3) 0.0408(8) Uani 1 1 d . . . . .
H14A H 0.054381 1.223897 1.379840 0.049 Uiso 1 1 calc R U . . .
C15 C 0.11825(19) 1.1528(2) 1.2760(3) 0.0381(7) Uani 1 1 d . . . . .
H15A H 0.127346 1.211025 1.234156 0.046 Uiso 1 1 calc R U . . .
C16 C 0.14842(18) 1.0604(2) 1.2487(3) 0.0305(6) Uani 1 1 d . . . . .
H16A H 0.177392 1.055474 1.187804 0.037 Uiso 1 1 calc R U . . .
C21 C 0.25285(15) 0.88233(18) 1.1976(2) 0.0228(5) Uani 1 1 d . . . . .
C22 C 0.24820(17) 0.8590(2) 1.0858(2) 0.0271(5) Uani 1 1 d . . . . .
H22A H 0.203827 0.825213 1.049748 0.033 Uiso 1 1 calc R U . . .
C23 C 0.30927(19) 0.8858(2) 1.0271(3) 0.0328(6) Uani 1 1 d . . . . .
H23A H 0.306060 0.870202 0.950720 0.039 Uiso 1 1 calc R U . . .
C24 C 0.37391(18) 0.9344(2) 1.0784(3) 0.0339(6) Uani 1 1 d . . . . .
H24A H 0.414936 0.952493 1.037466 0.041 Uiso 1 1 calc R U . . .
C25 C 0.37926(17) 0.9570(2) 1.1901(3) 0.0331(6) Uani 1 1 d . . . . .
H25A H 0.424173 0.990081 1.225635 0.040 Uiso 1 1 calc R U . . .
C26 C 0.31905(16) 0.9314(2) 1.2500(2) 0.0278(5) Uani 1 1 d . . . . .
H26A H 0.322725 0.947203 1.326320 0.033 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Au P1 177.52(8) . . ?
N2 Au Au 68.57(8) . 2_557 ?
P1 Au Au 111.504(17) . 2_557 ?
C11 P1 C21 104.29(12) . . ?
C11 P1 C1 105.64(12) . . ?
C21 P1 C1 106.02(12) . . ?
C11 P1 Au 113.74(9) . . ?
C21 P1 Au 115.36(9) . . ?
C1 P1 Au 110.99(8) . . ?
N3 N1 N2 175.1(4) . . ?
N1 N2 Au 122.2(2) . . ?
C2 C1 C3 119.1(2) . 7_568 ?
C2 C1 P1 118.27(18) . . ?
C3 C1 P1 122.61(19) 7_568 . ?
C3 C2 C1 120.7(2) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C1 120.2(2) . 7_568 ?
C2 C3 H3A 119.9 . . ?
C1 C3 H3A 119.9 7_568 . ?
C12 C11 C16 119.3(3) . . ?
C12 C11 P1 119.8(2) . . ?
C16 C11 P1 120.9(2) . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.6(3) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C22 C21 C26 119.6(2) . . ?
C22 C21 P1 120.2(2) . . ?
C26 C21 P1 120.1(2) . . ?
C21 C22 C23 119.5(3) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au N2 2.051(2) . ?
Au P1 2.2341(7) . ?
Au Au 3.3594(2) 2_557 ?
P1 C11 1.809(3) . ?
P1 C21 1.818(3) . ?
P1 C1 1.818(3) . ?
N1 N3 1.146(4) . ?
N1 N2 1.168(4) . ?
C1 C2 1.396(4) . ?
C1 C3 1.397(3) 7_568 ?
C2 C3 1.387(4) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C11 C12 1.393(4) . ?
C11 C16 1.394(4) . ?
C12 C13 1.396(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.368(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.392(4) . ?
C21 C26 1.403(4) . ?
C22 C23 1.397(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.374(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(4) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
