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_7715681
_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 H80 Ag4 Br4 O4 P4, C H2 Cl2'
_chemical_formula_sum            'C77 H82 Ag4 Br4 Cl2 O4 P4'
_chemical_formula_weight         2017.32
_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
_audit_creation_date             2022-03-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-26 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.5650(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1275(5)
_cell_length_b                   24.4987(8)
_cell_length_c                   21.1870(9)
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.60
_cell_volume                     8064.0(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            174464
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         1.996
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1059 before and 0.0362 after correction. The Ratio of minimum to maximum transmission is 0.6938. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       needle
_exptl_crystal_F_000             3992
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.000260(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         10039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+9.5464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8082
_reflns_number_total             10039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           a1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7715672--7715682.cif.'
_cod_database_code               7715681
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H1A(0.5) H1B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C26(H26), C0AA(H0AA), C24(H24), C22(H22), C25(H25), C4(H4), C16(H16),
 C20(H20), C23(H23), C34(H34), C38(H38), C28(H28), C36(H36), C17(H17), C35(H35),
  C37(H37), C32(H32), C18(H18), C19(H19), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C10(H10A,H10B,H10C), C14(H14A,H14B,
 H14C), C12(H12A,H12B,H12C), C8(H8A,H8B,H8C)
;
_shelx_res_checksum              54792
_olex2_submission_special_instructions 'No special instructions were received'