Thermally induced transformation of a Cu<sub>4</sub>I<sub>4</sub>-based cluster to a Cu<sub>2</sub>I<sub>2</sub>-based cluster under mild conditions.
Jiang, Cheng-Gang; Yuan, Yan-Fang; Meng, Xiao-Yu; Zhou, Ke-Ke; Zhuang, Gui-Lin; Li, Bao; Zhang, Tianle; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9016–9020; doi:10.1039/d1dt01527c

data_7707568
_publ_section_title
;
 Thermally induced transformation of a Cu<sub>4</sub>I<sub>4</sub>-based
 cluster to a Cu<sub>2</sub>I<sub>2</sub>-based cluster under mild
 conditions.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9016
_journal_page_last               9020
_journal_paper_doi               10.1039/d1dt01527c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C52 H48 Cu4 I4 N4 S4'
_chemical_formula_sum            'C52 H48 Cu4 I4 N4 S4'
_chemical_formula_weight         1618.98
_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_date             2019-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2021-04-27 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                85.488(2)
_cell_angle_beta                 70.252(2)
_cell_angle_gamma                73.990(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0310(9)
_cell_length_b                   10.9399(10)
_cell_length_c                   14.2340(12)
_cell_measurement_reflns_used    6418
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.04
_cell_volume                     1412.9(2)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.6
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11152
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         3.041
_exptl_absorpt_coefficient_mu    3.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear reddish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780.0
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0229P)^2^+0.8267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0567
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5448
_reflns_number_total             6472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01527c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707567--7707568.cif.'
_cod_database_code               7707568
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C20(H20A,H20B), C19(H19A,H19B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C17(H17), C15(H15), C16(H16), C22(H22),
 C26(H26), C5(H5), C24(H24), C23(H23), C25(H25), C6(H6), C3(H3), C1(H1), C2(H2)
;
_shelx_res_checksum              44321
_olex2_submission_special_instructions 'No special instructions were received'