Two transition metal coordination polymers of the 7,7,8,8-tetracyanoquinodimethane dianion (TCNQ^2{-^})
Wang, Guangbin; Slebodnick, Carla; Yee, Gordon T.; Acta Crystallographica Section C 65 (2009) m28–m32; doi:10.1107/S0108270108041152

data_2016942
_publ_section_title
;
 Two transition metal coordination polymers of the
 7,7,8,8-tetracyanoquinodimethane dianion (TCNQ^2{-^})
;
_journal_coeditor_code           SQ3174
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m28
_journal_page_last               m32
_journal_paper_doi               10.1107/S0108270108041152
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co2 (C12 H4 N4) (C18 H18 N4)2] (C12 H4 N4)2 ,  2C H4 O'
_chemical_formula_moiety         'C48 H40 Co2 N12 , 2C12 H4 N4 , 2C H4 O'
_chemical_formula_sum            'C74 H56 Co2 N20 O2'
_chemical_formula_weight         1375.24
_chemical_name_systematic
;
<i>catena</i>-poly[[bis{[tris(2-pyridylmethyl)amine]cobalt(II)}-
\m~4~-7,7',8,8'-tetracyanoquinodimethanide(2-)]
bis[7,7',8,8'-tetracyanoquinodimethanide(1-)] methanol disolvate]
;
_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           SHELXL97
_cell_angle_alpha                73.45(2)
_cell_angle_beta                 85.55(2)
_cell_angle_gamma                74.93(2)
_cell_formula_units_Z            1
_cell_length_a                   8.954(2)
_cell_length_b                   11.371(3)
_cell_length_c                   17.066(4)
_cell_measurement_reflns_used    1930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.85
_cell_measurement_theta_min      2.00
_cell_volume                     1608.3(7)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'SHELXTL NT (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL NT (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'SHELXS86 (Sheldrick, 2008) and <i>WinGX</i> (Farrugia, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.1133
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11614
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.31
_diffrn_reflns_theta_min         3.79
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.472
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0466
_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^)+(0.0505P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                3386
_reflns_number_total             5716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3174.cif
_cod_data_source_block           I
_cod_database_code               2016942
_cod_database_fobs_code          2016942