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_7135675
_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_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_method           SHELXL-2018/3
_audit_update_record
;
2025-12-08 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                91.844(4)
_cell_angle_beta                 90.112(4)
_cell_angle_gamma                117.653(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0112(11)
_cell_length_b                   10.5172(11)
_cell_length_c                   25.318(3)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6
_cell_measurement_theta_min      2.5
_cell_volume                     2359.6(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            42290
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.621
_diffrn_reflns_theta_min         2.297
_exptl_absorpt_coefficient_mu    0.976
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.581
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         13192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0612P)^2^+2.9315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9866
_reflns_number_total             13192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6cc00385k11.cif
_cod_data_source_block           FORMII
_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_original_cell_volume        2359.6(4)
_cod_database_code               7135675
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.899
_shelx_estimated_absorpt_t_max   0.962
_shelx_res_checksum              1350