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_1520129
_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         'C78 H78 Gd2 N4 Ni2 O26'
_chemical_formula_sum            'C78 H78 Gd2 N4 Ni2 O26'
_chemical_formula_weight         1919.36
_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                 121.27(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   16.677(6)
_cell_length_c                   22.589(10)
_cell_measurement_reflns_used    3081
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.20
_cell_measurement_theta_min      2.44
_cell_volume                     7731(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SAINT'
_computing_publication_material  'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SAINT'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1594
_diffrn_reflns_av_unetI/netI     0.1852
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22209
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.481
_diffrn_reflns_theta_min         1.573
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
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_exptl_crystal_description       block
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_exptl_crystal_size_min          0.21
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7141
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.2001
_refine_ls_R_factor_gt           0.0830
_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^)+(0.1041P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3013
_reflns_number_total             7141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01382h2.cif
_cod_data_source_block           Gd2Ni2
_cod_depositor_comments
'Adding full bibliography for 1520123--1520137.cif.'
_cod_database_code               1520129
_audit_block_doi                 10.5517/cc14htct
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50247