Linear 3d-4f compounds: synthesis, structure, and determination of the d-f magnetic interaction.
Wu, Jianfeng; Zhao, Lang; Zhang, Peng; Zhang, Li; Guo, Mei; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11935–11942; doi:10.1039/c5dt01382h

data_1520135
_publ_section_title
;
 Linear 3d-4f compounds: synthesis, structure, and determination of the
 d-f magnetic interaction.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11935
_journal_page_last               11942
_journal_paper_doi               10.1039/c5dt01382h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C74 H66 Cu2 N4 O24 Y2'
_chemical_formula_sum            'C74 H66 Cu2 N4 O24 Y2'
_chemical_formula_weight         1700.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-05-06 deposited with the CCDC.
2015-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.530(12)
_cell_length_b                   16.641(8)
_cell_length_c                   23.044(16)
_cell_measurement_reflns_used    2988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.45
_cell_volume                     7834(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1545
_diffrn_reflns_av_unetI/netI     0.1755
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.197
_diffrn_reflns_theta_min         1.587
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       block
_exptl_crystal_F_000             3464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         7733
_refine_ls_number_restraints     298
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.2204
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1674P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.3214
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3115
_reflns_number_total             7733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01382h2.cif
_cod_data_source_block           Y2Cu2
_cod_depositor_comments
'Adding full bibliography for 1520123--1520137.cif.'
_cod_database_code               1520135
_audit_block_doi                 10.5517/cc14htl1
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18934