Stepwise single-crystal-to-single-crystal phase transition in copper-based coordination polymers triggered by solvent release
Guelfi, Massimo; Taddei, Marco; Bresciani, Giulio; CrystEngComm  (2025) –; doi:10.1039/D5CE00919G

data_7251272
_publ_section_title
;
 Stepwise single-crystal-to-single-crystal phase transition in
 copper-based coordination polymers triggered by solvent release
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00919G
_journal_year                    2025
_chemical_formula_sum            'C36 H30 B2 Cu F8 N12'
_chemical_formula_weight         867.88
_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     direct
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-09-22 deposited with the CCDC.	2025-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                84.026(2)
_cell_angle_beta                 84.231(2)
_cell_angle_gamma                84.570(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7551(4)
_cell_length_b                   10.0259(5)
_cell_length_c                   12.7358(6)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.67
_cell_measurement_theta_min      2.48
_cell_volume                     976.32(8)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       Phi-Omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            45379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.953
_diffrn_reflns_theta_min         2.050
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick G.M., 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             441
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.089
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6625
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0640
_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^)+(0.1328P)^2^+0.6181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1902
_refine_ls_wR_factor_ref         0.2030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3811
_reflns_number_total             4680
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00919g2.cif
_cod_data_source_block           UdP-7
_cod_depositor_comments
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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               7251272
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              3534
_shelx_fab_checksum              53408