Post-synthetic modification of supramolecular assemblies of β-diketonato Cu(ii) complexes: comparing and contrasting the molecular topology by crystal structure and quantum computational studies
Mahesha,; Pampa, K. J.; Karthik, C. S.; Hema, M. K.; Mallu, P.; Lokanath, N. K.; CrystEngComm 23 (2021) 4344–4369; doi:10.1039/D1CE00304F

data_7242956
_publ_section_title
;
 Post-synthetic modification of supramolecular assemblies of \b-diketonato
 Cu(ii) complexes: comparing and contrasting the molecular topology by
 crystal structure and quantum computational studies
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4344
_journal_page_last               4369
_journal_paper_doi               10.1039/D1CE00304F
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C30 H22 Cu F6 O5 S'
_chemical_formula_sum            'C30 H22 Cu F6 O5 S'
_chemical_formula_weight         672.07
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-21 deposited with the CCDC.	2021-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                68.362(5)
_cell_angle_beta                 86.264(6)
_cell_angle_gamma                81.552(6)
_cell_formula_units_Z            2
_cell_length_a                   8.3115(12)
_cell_length_b                   12.3766(18)
_cell_length_c                   14.844(2)
_cell_measurement_reflns_used    8154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      3.241
_cell_volume                     1403.9(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0920
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8154
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.241
_exptl_absorpt_coefficient_mu    0.932
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       needle
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.910
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0697P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4421
_reflns_number_total             6274
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00304f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7242955--7242957.cif.'
_cod_original_cell_volume        1403.9(4)
_cod_database_code               7242956
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C24(H24), C25(H25), C21(H21), C28(H28), C3(H3), C14(H14),
 C10(H10), C27(H27), C12(H12), C26(H26), C7(H7), C6(H6), C11(H11), C13(H13)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C29(H29A,H29B,H29C)
;
_shelx_res_checksum              89329
_shelx_hkl_checksum              95613
_olex2_submission_special_instructions 'No special instructions were received'