Structures and magnetic properties of dysprosium complexes: the effect of crystallization temperature.
Guo, Mei; Wang, Yue; Wu, Jianfeng; Zhao, Lang; Tang, Jinkui; Dalton transactions (Cambridge, England : 2003) 46 (2017) 564–570; doi:10.1039/c6dt04268f

data_7041369
_publ_section_title
;
 Structures and magnetic properties of dysprosium complexes: the effect of
 crystallization temperature.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              564
_journal_page_last               570
_journal_paper_doi               10.1039/c6dt04268f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C62 H82 Dy2 N12 O36'
_chemical_formula_sum            'C62 H82 Dy2 N12 O36'
_chemical_formula_weight         1896.39
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-06 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.920(4)
_cell_angle_beta                 106.142(3)
_cell_angle_gamma                94.254(4)
_cell_formula_units_Z            1
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_cell_length_b                   12.526(2)
_cell_length_c                   12.897(2)
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.26
_cell_volume                     1891.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  '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 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.1035
_diffrn_reflns_av_unetI/netI     0.1909
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11871
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.085
_diffrn_reflns_theta_min         1.644
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             958
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_exptl_crystal_size_mid          0.22
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_refine_diff_density_max         4.541
_refine_diff_density_min         -3.436
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         7421
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0758
_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^)+(0.0775P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4898
_reflns_number_total             7421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04268f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7041368--7041369.cif.
;
_cod_database_code               7041369
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              48076