Diverse structural reactivity patterns of a POCOP ligand with coinage metals.
Ghosh, Moushakhi; Parvin, Nasrina; Panwaria, Prakash; Tothadi, Srinu; Bakthavatsalam, Rangarajan; Therambram, Arshad; Khan, Shabana; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7763–7774; doi:10.1039/d3dt03921h

data_7715676
_publ_section_title
;
 Diverse structural reactivity patterns of a POCOP ligand with coinage
 metals.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7763
_journal_page_last               7774
_journal_paper_doi               10.1039/d3dt03921h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C76 H79 Au2 O4 P4, 2(F6 Sb), 3(C H2 Cl2)'
_chemical_formula_sum            'C79 H85 Au2 Cl6 F12 O4 P4 Sb2'
_chemical_formula_weight         2300.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.657(4)
_cell_length_b                   25.548(4)
_cell_length_c                   29.827(6)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.37
_cell_volume                     17265(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1526
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            74303
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         2.258
_exptl_absorpt_coefficient_mu    4.340
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1145 before and 0.0261 after correction. The Ratio of minimum to maximum transmission is 0.7925. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             8968
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.740
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         15600
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0274P)^2^+91.6333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9480
_reflns_number_total             15600
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           q1_a
_cod_depositor_comments
'Adding full bibliography for 7715672--7715682.cif.'
_cod_original_cell_volume        17265(6)
_cod_database_code               7715676
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.671
_shelx_estimated_absorpt_t_min   0.544
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
C56 \\sim C55 \\sim C013: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 1.7A
C56 \\sim O4: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Uanis(C013) \\sim Ueq, Uanis(C55) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
2.a Secondary CH2 refined with riding coordinates:
 C72(H72A,H72B), C73(H73A,H73B), C71(H71A,H71B)
2.b Aromatic/amide H refined with riding coordinates:
 C55(H55), C54(H54), C70(H70), C12(H12), C40(H40), C11(H11), C2(H2), C76(H76),
 C44(H44), C77(H77), C51(H51), C43(H43), C46(H46), C42(H42), C69(H69), C8(H8),
 C67(H67), C32(H32), C28(H28), C68(H68), C10(H10), C34(H34), C66(H66), C78(H78),
  C41(H41), C80(H80), C50(H50), C22(H22), C48(H48), C9(H9), C37(H37), C36(H36),
 C47(H47), C6(H6), C29(H29), C4(H4), C5(H5), C31(H31), C1A(H1A), C30(H30),
 C35(H35), C38(H38), C81(H81)
2.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C62(H62A,
 H62B,H62C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C16(H16A,H16B,H16C),
 C15(H15A,H15B,H15C)
;
_shelx_res_checksum              91771
_olex2_submission_special_instructions 'No special instructions were received'