Structural, Electronic, and Magnetic Characterization of a Dinuclear Zinc Complex Containing TCNQ(-) and a μ-[TCNQ-TCNQ](2-) Ligand.
Kim, Juyeong; Silakov, Alexey; Yennawar, Hemant P.; Lear, Benjamin J.; Inorganic chemistry 54 (2015) 6072–6074; doi:10.1021/acs.inorgchem.5b00808

data_4343360
_publ_section_title
;
 Structural, Electronic, and Magnetic Characterization of a Dinuclear Zinc
 Complex Containing TCNQ(-) and a \m-[TCNQ-TCNQ](2-) Ligand.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6072
_journal_page_last               6074
_journal_paper_doi               10.1021/acs.inorgchem.5b00808
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C40 H20 N16 Zn'
_chemical_formula_sum            'C40 H20 N16 Zn'
_chemical_formula_weight         790.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.813(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.831(2)
_cell_length_b                   15.644(2)
_cell_length_c                   17.317(2)
_cell_measurement_reflns_used    3214
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.622
_cell_measurement_theta_min      2.279
_cell_volume                     4008.9(9)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0695
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_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31276
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.9869
_exptl_absorpt_correction_T_min  0.8844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_platon_squeeze_details          ' '
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1230P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2058
_refine_ls_wR_factor_ref         0.2516
_reflns_number_gt                4508
_reflns_number_total             9844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00808_si_002.cif
_cod_data_source_block           jyk5s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4343360.cif.
;
_cod_original_cell_volume        4009.0(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4343360