Tracking the dissolution–recrystallization structural transformation (DRST) of copper(II) complexes: a combined crystallographic, mass spectrometric and DFT study
Deng, Qian-Jun; Chen, Min; Chen, Dong-Chu; Long, Hang-Yu; Chen, Chang-Ai; Acta Crystallographica Section C 76 (2020) –; doi:10.1107/S2053229620006701

data_2022159
_publ_section_title
;
 Tracking the dissolution--recrystallization structural transformation
 (DRST) of copper(II) complexes: a combined crystallographic, mass
 spectrometric and DFT study
;
_journal_coeditor_code           LF3115
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620006701
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Cu2 (C H3 O1)2 (N C S)2 (C10 H9 N1 O1)2]'
_chemical_formula_moiety         'C24 H24 Cu2 N4 O4 S2'
_chemical_formula_sum            'C24 H24 Cu2 N4 O4 S2'
_chemical_formula_weight         623.67
_chemical_name_systematic
Di-\m-methanolato-\k^4^<i>O</i>:<i>O</i>-bis[(8-methoxyquinoline-\k^2^<i>N</i>,<i>O</i>)(thiocyanato-\k<i>N</i>)copper(II)]
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.112(10)
_cell_angle_beta                 71.827(14)
_cell_angle_gamma                82.057(9)
_cell_formula_units_Z            1
_cell_length_a                   7.5050(11)
_cell_length_b                   7.9967(7)
_cell_length_c                   11.9102(19)
_cell_measurement_reflns_used    1310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2030
_cell_measurement_theta_min      3.4890
_cell_volume                     657.73(16)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku SuperNova Single Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1123
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8594
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.51
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD 2015)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.617
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0999P)^2^+2.0616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                1548
_reflns_number_total             2588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            lf3115sup1.cif
_cod_data_source_block           Cu2
_cod_original_cell_volume        657.73(15)
_cod_database_code               2022159