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_7715678
_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
'2(C106 H104 Cu3 N6 O4 P4), 2(C H2 Cl2), 4(B F4), B2 F8 H O'
_chemical_formula_sum            'C214 H213 B6 Cl4 Cu6 F24 N12 O9 P8'
_chemical_formula_weight         4388.61
_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             2024-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-03-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                93.161(10)
_cell_angle_beta                 90.315(11)
_cell_angle_gamma                103.514(10)
_cell_formula_units_Z            1
_cell_length_a                   13.814(5)
_cell_length_b                   16.572(6)
_cell_length_c                   23.261(8)
_cell_measurement_reflns_used    9113
_cell_measurement_temperature    100
_cell_measurement_theta_max      22.73
_cell_measurement_theta_min      2.34
_cell_volume                     5169(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2358
_diffrn_reflns_av_unetI/netI     0.1366
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            178187
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.191
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1297 before and 0.0850 after correction. The Ratio of minimum to maximum transmission is 0.8235. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       block
_exptl_crystal_F_000             2261
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         18187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.0922
_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^)+(0.0355P)^2^+46.3381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.2026
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10788
_reflns_number_total             18187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03921h2.cif
_cod_data_source_block           mo_mg_rp_c_bpy_0m_a
_cod_depositor_comments
'Adding full bibliography for 7715672--7715682.cif.'
_cod_database_code               7715678
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.882
_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, All O(H) groups
2. Others
 Sof(F9)=1-FVAR(1)
 Sof(F6)=FVAR(1)
 Fixed Sof: O5(0.5) H6(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C03R(H03A,H03B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C27(H27), C24(H24), C4(H4), C22(H22), C14(H14), C12(H12), C13(H13),
 C18(H18), C76(H76), C10(H10), C70(H70), C15(H15), C49(H49), C19(H19), C97(H97),
  C7(H7), C9(H9), C2(H2), C1(H1), C48(H48), C3(H3), C20(H20), C61(H61),
 C60(H60), C8(H8), C66(H66), C51(H51), C21(H21), C106(H106), C44(H44), C64(H64),
  C69(H69), C73(H73), C50(H50), C02I(H02I), C45(H45), C47(H47), C52(H52),
 C38(H38), C68(H68), C42(H42), C105(H105), C62(H62), C90(H90), C40(H40),
 C93(H93), C103(H103), C55(H55), C63(H63), C67(H67), C46(H46), C39(H39),
 C104(H104), C96(H96), C86(H86), C98(H98), C88(H88), C99(H99), C100(H100),
 C87(H87), C57(H57), C95(H95), C41(H41), C89(H89), C56(H56), C94(H94), C58(H58)
3.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C35(H35A,H35B,H35C), C79(H79A,H79B,H79C), C80(H80A,H80B,
 H80C), C34(H34A,H34B,H34C), C31(H31A,H31B,H31C), C36(H36A,H36B,H36C), C82(H82A,
 H82B,H82C), C78(H78A,H78B,H78C), C32(H32A,H32B,H32C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H6)
;
_shelx_res_checksum              25419
_olex2_submission_special_instructions 'No special instructions were received'