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_7715675
_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         'C80 H80 Cu4 F12 O16 P4 S4, 2(C H2 Cl2)'
_chemical_formula_sum            'C82 H84 Cl4 Cu4 F12 O16 P4 S4'
_chemical_formula_weight         2201.57
_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
_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                 107.047(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.262(4)
_cell_length_b                   18.863(5)
_cell_length_c                   17.852(5)
_cell_measurement_reflns_used    9460
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.42
_cell_volume                     4592(2)
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0779
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            120882
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         8073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0230P)^2^+6.7811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6283
_reflns_number_total             8073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           mo_mg_resp_cuotf_solve_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715672--7715682.cif.'
_cod_database_code               7715675
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.831
_olex2_refinement_description
;
1. Others
 Sof(H42C)=Sof(H42D)=Sof(Cl3)=1-FVAR(1)
 Sof(H42A)=Sof(H42B)=Sof(Cl2)=FVAR(1)
2.a Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C42(H42C,H42D)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C22(H22), C28(H28), C26(H26), C16(H16), C23(H23), C24(H24),
 C25(H25), C29(H29), C20(H20), C41(H41), C30(H30), C32(H32), C17(H17), C18(H18),
  C34(H34), C31(H31), C37(H37), C19(H19), C36(H36), C38(H38)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C12(H12A,H12B,
 H12C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              209
_olex2_submission_special_instructions 'No special instructions were received'