Supramolecular Ni(dmit)2 salts with halopyridinium cations -development of multifunctional molecular conductors with the use of competing supramolecular interactions
Kosaka, Yosuke; Yamamoto, Hiroshi M.; Tajima, Akiko; Nakao, Akiko; Cui, Hengbo; Kato, Reizo; CrystEngComm 15 (2013) 3200–; doi:10.1039/c2ce26841h

data_7209555
_publ_section_title
;
 Supramolecular Ni(dmit)2 salts with halopyridinium cations -development
 of multifunctional molecular conductors with the use of competing
 supramolecular interactions
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              3200
_journal_paper_doi               10.1039/c2ce26841h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C6 H6 Br2 N, 2(C6 Ni S10)'
_chemical_formula_sum            'C18 H6 Br2 N Ni2 S20'
_chemical_formula_weight         1154.66
_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                98.87(1)
_cell_angle_beta                 93.400(8)
_cell_angle_gamma                101.19(1)
_cell_formula_units_Z            2
_cell_length_a                   7.632(5)
_cell_length_b                   11.716(7)
_cell_length_c                   20.19(1)
_cell_measurement_reflns_used    4675
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1742.4(18)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      295
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14223
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.0
_exptl_absorpt_coefficient_mu    4.600
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_correction_T_min  0.5862
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Rigaku/MSC CrysatalClear'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1134.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.00
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7856
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.0460
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1805
_reflns_number_gt                5632
_reflns_number_total             7856
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            c2ce26841h.txt
_cod_data_source_block           '_2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C18 H6 Br2 N Ni2 S20 '
_cod_database_code               7209555