Step-by-step: Uncommon SCSC transformation accompanied by stepwise change in binding of particular ligand within mononuclear complex upon stepwise desolvation
Gavrikov, Andrey Vyacheslavovich; Ilyukhin, Andrey; Koroteev, Pavel Sergeevich; CrystEngComm  (2020) –; doi:10.1039/D0CE00379D

data_7240265
_publ_section_title
;
 Step-by-step: Uncommon SCSC transformation accompanied by stepwise change
 in binding of particular ligand within mononuclear complex upon stepwise
 desolvation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00379D
_journal_year                    2020
_chemical_formula_moiety         'C42 H24 Cd Mn2 N4 O10, C2 H3 N'
_chemical_formula_sum            'C44 H27 Cd Mn2 N5 O10'
_chemical_formula_weight         1007.98
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-02-10T08:51:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                79.978(3)
_cell_angle_beta                 73.141(3)
_cell_angle_gamma                74.814(3)
_cell_formula_units_Z            2
_cell_length_a                   11.1656(12)
_cell_length_b                   12.1921(14)
_cell_length_c                   15.7403(18)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.3
_cell_volume                     1967.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX3 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.065
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40772
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.075
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.695
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6944
_refine_ls_number_restraints     354
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1061
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+70.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2994
_refine_ls_wR_factor_ref         0.3225
_reflns_Friedel_coverage         0
_reflns_number_gt                5309
_reflns_number_total             6944
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce00379d2.cif
_cod_data_source_block           1_MeCN
_cod_database_code               7240265
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.886
_shelx_res_checksum              33982