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_1543857
_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            'C39 H95 Er2 K N4 O2 Si8'
_chemical_formula_weight         1250.52
_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-2013
_audit_update_record
;
2016-02-18 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.8505(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1042(7)
_cell_length_b                   18.7574(6)
_cell_length_c                   16.5696(6)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.58
_cell_volume                     5947.6(4)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_limit_h_max       26
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_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23004
_diffrn_reflns_point_group_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.381
_diffrn_reflns_theta_min         1.520
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
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_exptl_crystal_size_min          0.200
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7321
_refine_ls_number_restraints     657
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0827P)^2^+27.3690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6576
_reflns_number_total             7321
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc01224h2.cif
_cod_data_source_block           mm422
_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               1543857
_shelx_estimated_absorpt_t_min   0.231
_shelx_estimated_absorpt_t_max   0.579
_shelxl_version_number           2013-4
_shelx_res_checksum              89475