Cycloheptatrienyl trianion: an elusive bridge in the search of exchange coupled dinuclear organolanthanide single-molecule magnets.
Harriman, Katie L. M.; Le Roy, Jennifer J.; Ungur, Liviu; Holmberg, Rebecca J.; Korobkov, Ilia; Murugesu, Muralee; Chemical science 8 (2017) 231–240; doi:10.1039/c6sc01224h

data_1543855
_publ_section_title
;
 Cycloheptatrienyl trianion: an elusive bridge in the search of exchange
 coupled dinuclear organolanthanide single-molecule magnets.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              231
_journal_page_last               240
_journal_paper_doi               10.1039/c6sc01224h
_journal_volume                  8
_journal_year                    2017
_chemical_formula_sum            'C31 H79 Dy2 K N4 Si8'
_chemical_formula_weight         1096.80
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-18 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2741(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1259(4)
_cell_length_b                   14.2954(4)
_cell_length_c                   25.2343(6)
_cell_measurement_reflns_used    9537
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.24
_cell_volume                     5074.1(2)
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_collection       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_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  0.0334
_diffrn_reflns_av_unetI/netI     0.0291
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            58488
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         1.723
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_exptl_absorpt_correction_T_min  0.5770
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0424
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0248P)^2^+8.8760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10273
_reflns_number_total             12645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01224h2.cif
_cod_data_source_block           mm462
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

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

 Adding full bibliography for 1543854--1543857.cif.

 Adding full bibliography for 1543854--1543857.cif.
;
_cod_database_code               1543855
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_shelx_estimated_absorpt_t_min   0.551
_shelx_estimated_absorpt_t_max   0.699
_shelx_res_checksum              87934