Highly polar 7,7-bis(N,N-dimethylpiperazinium)-8,8-dicyanoquinodimethane in [Ni(dmit)2]− salt: crystal structure and magnetic properties
Jayanty, Subbalakshmi; Akutagawa, Tomoyuki; Nakamura, Takayoshi; CrystEngComm 12 (2010) 4087–; doi:10.1039/c0ce00322k

data_7212881
_publ_section_title
;
 Highly polar 7,7-bis(N,N-dimethylpiperazinium)-8,8-dicyanoquinodimethane
 in [Ni(dmit)2]&#x2212; salt: crystal structure and magnetic properties
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              4087
_journal_paper_doi               10.1039/c0ce00322k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C35 H36 N6 Ni2 O S20 '
_chemical_formula_sum            'C35 H36 N6 Ni2 O S20'
_chemical_formula_weight         1315.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                76.003(11)
_cell_angle_beta                 78.762(10)
_cell_angle_gamma                71.809(10)
_cell_formula_units_Z            2
_cell_length_a                   11.965(3)
_cell_length_b                   13.810(4)
_cell_length_c                   17.296(4)
_cell_measurement_reflns_used    31141
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     2612.3(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43531
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8142
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
982.1980 1360.8700 403.3650
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                8108
_reflns_number_total             11876
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c0ce00322k.txt
_cod_data_source_block           2june
_cod_original_cell_volume        2612.2(12)
_cod_original_formula_sum        'C35 H36 N6 Ni2 O S20 '
_cod_database_code               7212881