Incorporation of a nitrogen-rich energetic ligand in a {Yb} complex exhibiting slow relaxation of the magnetisation under an applied field.
Richardson, Paul; Gálico, Diogo Alves; Ovens, Jeffrey; Sigoli, Fernando A.; Murugesu, Muralee; Dalton transactions (Cambridge, England : 2003) 49 (2020) 10344–10348; doi:10.1039/d0dt00696c

data_7704206
_publ_section_title
;
 Incorporation of a nitrogen-rich energetic ligand in a {Yb} complex
 exhibiting slow relaxation of the magnetisation under an applied field.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10344
_journal_page_last               10348
_journal_paper_doi               10.1039/d0dt00696c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C62 H66 F42 N8 O12 Yb2, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H72 F42 N10 O12 Yb2'
_chemical_formula_weight         2341.35
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-01-20 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.150(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.55590(4)
_cell_length_b                   18.25540(4)
_cell_length_c                   17.91350(4)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.52
_cell_volume                     4635.22(8)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_unetI/netI     0.081
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29676
_diffrn_reflns_theta_full        25.398
_diffrn_reflns_theta_max         25.398
_diffrn_reflns_theta_min         1.615
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.147
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304.005
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.263
_exptl_crystal_size_min          0.066
_refine_diff_density_max         3.12
_refine_diff_density_min         -2.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8545
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     1124
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.1036
_refine_ls_shift/su_max          0.0043201
_refine_ls_shift/su_mean         0.0004378
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= 
 SQRT(W) = 1/(Data with the key SIGMA(/FO/) in list 6) 
;
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0679
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0679
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                4867
_reflns_number_total             8369
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   5.33
_oxford_diffrn_Wilson_scale      234.26
_oxford_refine_ls_r_factor_ref   0.1464
_oxford_refine_ls_scale          0.076980(13)
_oxford_reflns_number_all        8213
_cod_data_source_file            d0dt00696c2.cif
_cod_data_source_block           K0375
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704206.cif.

 Adding full bibliography for 7704206.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7704206
_oxford_refine_reflns_threshold_expression_ref I>-2.5\s(I)