Self-Assembly Heterometallic Cu-Ln Complexes: Synthesis, Crystal Structures and Magnetic Characterization
Zhang, Shaoliang; Du, Ruili; Fan, Xiufang; Zhao, Xinhua; Wang, Yanlan; Li, Shanshan; Crystals 13 (2023) 535–; doi:10.3390/cryst13030535

data_1568784
_publ_section_title
;
 Self-Assembly Heterometallic Cu-Ln Complexes: Synthesis, Crystal
 Structures and Magnetic Characterization
;
_journal_issue                   3
_journal_name_full               Crystals
_journal_page_first              535
_journal_paper_doi               10.3390/cryst13030535
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C22 H28 Cl Cu Gd N6 O10'
_chemical_formula_sum            'C22 H28 Cl Cu Gd N6 O10'
_chemical_formula_weight         792.74
_chemical_melting_point          ?
_chemical_name_common            complex2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 91.748(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8191(7)
_cell_length_b                   16.5598(14)
_cell_length_c                   20.0787(18)
_cell_measurement_reflns_used    3212
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.735
_cell_measurement_theta_min      2.552
_cell_volume                     2931.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1758
_diffrn_reflns_av_unetI/netI     0.2100
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13751
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.552
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.380
_exptl_transmission_factor_max   0.305
_exptl_transmission_factor_min   0.255
_refine_diff_density_max         2.316
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.788
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.788
_refine_ls_R_factor_all          0.1819
_refine_ls_R_factor_gt           0.0822
_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^)+(0.0009P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.2086
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2559
_reflns_number_total             5137
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            2097680.cif
_cod_data_source_block           Cu-Gd-valen-dca
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1568784
_shelx_estimated_absorpt_t_min   0.334
_shelx_estimated_absorpt_t_max   0.383
_shelxl_version_number           2014-3
_shelx_res_checksum              57743
_shelx_hkl_checksum              6940