A heterometallic ferrimagnet based on a new TTF-bis(oxamato) ligand.
Cui, Long; Ge, Jing-Yuan; Leong, Chanel F.; D'Alessandro, Deanna M; Zuo, Jing-Lin; Dalton transactions (Cambridge, England : 2003) 46 (2017) 3980–3988; doi:10.1039/c6dt04903f

data_7042120
_publ_section_title
;
 A heterometallic ferrimagnet based on a new TTF-bis(oxamato) ligand.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3980
_journal_page_last               3988
_journal_paper_doi               10.1039/c6dt04903f
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C48 H80 Cu N4 O6 S6'
_chemical_formula_weight         1065.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-12-21 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.412(2)
_cell_angle_beta                 102.067(2)
_cell_angle_gamma                99.808(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6005(12)
_cell_length_b                   17.985(2)
_cell_length_c                   20.191(2)
_cell_measurement_reflns_used    3421
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.47
_cell_measurement_theta_min      2.23
_cell_volume                     3665.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20782
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.9147
_exptl_absorpt_correction_T_min  0.8800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1138
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         12888
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1692
_reflns_number_gt                5623
_reflns_number_total             12888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04903f2.cif
_cod_data_source_block           20140224f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

 Adding full bibliography for 7042120--7042122.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7042120