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_2016943
_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          '[Fe (C12 H4 N4) (C18 H18 N4)] , C H4 O'
_chemical_formula_moiety         'C30 H22 Fe N8 , C H4 O'
_chemical_formula_sum            'C31 H26 Fe N8 O'
_chemical_formula_weight         582.45
_chemical_name_systematic
;
<i>catena</i>-poly[[[[tris(2-pyridylmethyl)amine]iron(II)]-\m~2~-
7,7',8,8'-tetracyanoquinodimethanide(2-)] methanol solvate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.275(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4197(10)
_cell_length_b                   18.2526(18)
_cell_length_c                   17.0040(18)
_cell_measurement_reflns_used    2713
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.26
_cell_measurement_theta_min      2.23
_cell_volume                     2820.3(5)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0355
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15228
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         3.64
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.103
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                3180
_reflns_number_total             5257
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3174.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016943
_cod_database_fobs_code          2016943