Disorder of the dimeric TCNQ‒TCNQ unit in the crystal structure of [Ni(bpy)~3~]~2~(TCNQ‒TCNQ)(TCNQ)~2~·6H~2~O (TCNQ is 7,7,8,8-tetracyanoquinodimethane)
Černák, Juraj; Kuchár, Juraj; Hegedüs, Michal; Acta Crystallographica Section E 73 (2017) 8–12; doi:10.1107/S2056989016019162

data_2241974
_publ_section_title
;
 Disorder of the dimeric TCNQ--TCNQ unit in the crystal structure of
 [Ni(bpy)~3~]~2~(TCNQ--TCNQ)(TCNQ)~2~&#x00B7;6H~2~O (TCNQ is
 7,7,8,8-tetracyanoquinodimethane)
;
_journal_coeditor_code           ZL2686
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              8
_journal_page_last               12
_journal_paper_doi               10.1107/S2056989016019162
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Ni (C10 H8 N2)3]2 (C24 H8 N8) (C12 H4 N4)2, 6H2 O'
_chemical_formula_moiety
'2(C30 H24 N6 Ni 2+), 1.506(C24 H8 N8 2-), 2.494(C12 H4 N4 -), 6(H2 O)'
_chemical_formula_sum            'C108 H76 N28 Ni2 O6'
_chemical_formula_weight         1979.35
_chemical_name_systematic
;
Bis[tris(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')nickel(II)]
bis(7,7,8,8-tetracyanoquinonedimethane radical anion)
bi[7,7,8,8-tetracyanoquinonedimethanide] hexahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                88.828(3)
_cell_angle_beta                 86.336(3)
_cell_angle_gamma                73.586(3)
_cell_formula_units_Z            1
_cell_length_a                   12.4034(4)
_cell_length_b                   13.2921(4)
_cell_length_c                   15.4869(4)
_cell_measurement_reflns_used    10858
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      3.3710
_cell_measurement_theta_min      3.3710
_cell_volume                     2444.21(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type
'Rigaku OD Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31246
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.970
_diffrn_reflns_theta_min         2.918
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Rigaku OD, 2015), based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.391
_exptl_crystal_size_min          0.277
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11255
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.5977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                7475
_reflns_number_total             11255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2686sup1.cif
_cod_data_source_block           I
_cod_database_code               2241974
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.884
_shelx_hkl_checksum              16824
_shelx_res_checksum              63903
_cod_database_fobs_code 2241974