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_7715682
_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         'C38 H40 Au2 Cl2 O2 P2, C4 H8 O'
_chemical_formula_sum            'C42 H48 Au2 Cl2 O3 P2'
_chemical_formula_weight         1127.57
_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             2022-03-22
_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                 96.918(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.921(9)
_cell_length_b                   16.939(7)
_cell_length_c                   24.632(9)
_cell_measurement_reflns_used    8957
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.40
_cell_volume                     9080(6)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 0.999
_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  0.1064
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            248168
_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         25.250
_diffrn_reflns_theta_min         2.173
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.677
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1343 before and 0.0759 after correction. The Ratio of minimum to maximum transmission is 0.6146. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             4368
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.847
_refine_diff_density_min         -1.387
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         16446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0202P)^2^+80.9639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12689
_reflns_number_total             16446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           platon_pl
_cod_depositor_comments
;
Adding full bibliography for 7715672--7715682.cif.

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C84 H96 Au4 Cl4 O6 P4'
_cod_original_formula_weight         2255.15
_cod_original_formula_moiety         '2(C38 H40 Au2 Cl2 O2 P2), 2(C4 H8 O)'
_cod_original_formula_units_Z            4
_cod_database_code               7715682
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.652
_shelx_estimated_absorpt_t_min   0.231
_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.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C86(H86A,H86B), C88(H88A,H88B), C87(H87A,H87B), C5(H5A,H5B),
 C79(H79A,H79B), C80(H80A,H80B), C82(H82A,H82B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
  C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C44(H44), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C54(H54A,H54B,H54C)
;
_shelx_res_checksum              42490
_shelx_fab_checksum              2365
_olex2_submission_special_instructions 'No special instructions were received'