Solvent- and heat-induced polymorphic transformation with single-crystal integrity in Cu(II) paddle wheel metal complexes.
Bolla, Geetha; Medishetty, Raghavender; Chemical communications (Cambridge, England) 62 (2026) 6531–6535; doi:10.1039/d6cc00385k

data_7135672
_publ_section_title
;
 Solvent- and heat-induced polymorphic transformation with single-crystal
 integrity in Cu(II) paddle wheel metal complexes.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6531
_journal_page_last               6535
_journal_paper_doi               10.1039/d6cc00385k
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C54 H38 Cu2 F4 N2 O8'
_chemical_formula_sum            'C54 H38 Cu2 F4 N2 O8'
_chemical_formula_weight         1045.94
_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             2025-12-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-08 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                86.7850(10)
_cell_angle_beta                 73.7550(10)
_cell_angle_gamma                62.8830(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5158(3)
_cell_length_b                   10.5630(3)
_cell_length_c                   12.1746(3)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      2.67
_cell_volume                     1151.58(6)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25960
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.577
_diffrn_reflns_theta_min         3.170
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       Block
_exptl_crystal_F_000             534
_exptl_crystal_size_max          0.219
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   0.964
_exptl_transmission_factor_min   0.803
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0207P)^2^+0.7736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5638
_reflns_number_total             6376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00385k11.cif
_cod_data_source_block           j575
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7135672
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.964
_shelx_estimated_absorpt_t_min   0.811
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C22(H22), C12(H12), C26(H26), C15(H15), C1(H1), C17(H17), C2(H2), C10(H10),
 C13(H13), C23(H23), C18(H18), C19(H19), C6(H6), C24(H24), C25(H25), C16(H16),
 C7(H7), C4(H4), C5(H5)
;
_shelx_res_checksum              65302
_olex2_submission_special_instructions 'No special instructions were received'