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_7715680
_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         'F6 Sb, C76 H80 Ag O4 P4, C4 H8 O, C4 H7 O'
_chemical_formula_sum            'C84 H95 Ag F6 O6 P4 Sb'
_chemical_formula_weight         1668.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                103.034(2)
_cell_angle_beta                 91.157(2)
_cell_angle_gamma                103.181(2)
_cell_formula_units_Z            2
_cell_length_a                   14.6752(6)
_cell_length_b                   15.9922(6)
_cell_length_c                   17.7042(7)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.16
_cell_measurement_theta_min      2.18
_cell_volume                     3930.0(3)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 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  0.1183
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            103417
_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         1.924
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0906 before and 0.0322 after correction. The Ratio of minimum to maximum transmission is 0.9476. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.511
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.099
_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     960
_refine_ls_number_reflns         14238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0633
_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^)+(0.0549P)^2^+15.5528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1572
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9144
_reflns_number_total             14238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           mo_mg_resp_agsbf6_solve_rep_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715672--7715682.cif.'
_cod_database_code               7715680
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.903
_olex2_refinement_description
;
1. Others
 Sof(Ag2)=Sof(F10)=1-FVAR(1)
 Sof(Ag1)=Sof(F11)=FVAR(1)
 Sof(F2)=1-FVAR(2)
 Sof(F9)=FVAR(2)
2.a Secondary CH2 refined with riding coordinates:
 C02L(H02A,H02B), C78(H78A,H78B), C02Q(H02C,H02D), C79(H79A,H79B), C02S(H02E,
 H02F), C80(H80A,H80B), C02U(H02G,H02H)
2.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C3(H3), C6(H6), C46(H46), C38(H38), C60(H60), C37(H37), C40(H40),
 C76(H76), C62(H62), C64(H64), C70(H70), C61(H61), C36(H36), C34(H34), C69(H69),
  C72(H72), C26(H26), C35(H35), C32(H32), C73(H73), C66(H66), C63(H63),
 C68(H68), C42(H42), C16(H16), C67(H67), C30(H30), C41(H41), C44(H44), C20(H20),
  C18(H18), C31(H31), C28(H28), C17(H17), C22(H22), C75(H75), C23(H23),
 C25(H25), C74(H74), C19(H19), C43(H43), C29(H29), C24(H24), C77(H77)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C14(H14A,H14B,H14C), C9(H9A,H9B,H9C), C10(H10A,H10B,
 H10C), C57(H57A,H57B,H57C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C12(H12A,
 H12B,H12C), C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C)
;
_shelx_res_checksum              57180
_olex2_submission_special_instructions 'No special instructions were received'