Systematic screening for k type phase transitions – general approach and positive example for a binuclear Cu(ii) paddlewheel structure
Strothmann, Robert; van Terwingen, Steven; Kalf, Irmgard; Englert, Ulli; CrystEngComm 23 (2021) 841–849; doi:10.1039/D0CE01559H

data_7241777
_publ_section_title
;
 Systematic screening for k type phase transitions -- general approach and
 positive example for a binuclear Cu(ii) paddlewheel structure
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              841
_journal_page_last               849
_journal_paper_doi               10.1039/D0CE01559H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C32 H28 Cu2 I4 O10'
_chemical_formula_sum            'C32 H28 Cu2 I4 O10'
_chemical_formula_weight         1207.22
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2020-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                74.6390(9)
_cell_angle_beta                 67.9332(8)
_cell_angle_gamma                87.7934(9)
_cell_formula_units_Z            2
_cell_length_a                   12.3110(7)
_cell_length_b                   13.0867(7)
_cell_length_c                   13.1261(7)
_cell_measurement_reflns_used    2527
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.33
_cell_volume                     1885.41(18)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 gonimeter with APEX CCD detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'Incoatec microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26950
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.526
_diffrn_reflns_theta_min         1.739
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_description       rod
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         9538
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5066
_reflns_number_total             9538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01559h2.cif
_cod_data_source_block           220k
_cod_depositor_comments
'Adding full bibliography for 7241776--7241783.cif.'
_cod_database_code               7241777
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.808
_shelx_res_checksum              98938