Diversity in the ½ spin arrangement of [Ni(dmit)2]‒ anions in divalent Ca2+(crown ether) supramolecular cation salts
Akutagawa, Tomoyuki; Takamatsu, Nobuhiro; Shitagami, Kozo; Hasegawa, Tatsuo; Nakamura, Takayoshi; Inabe, Tamotsu; Fujita, Wataru; Awaga, Kunio; Journal of Materials Chemistry 11 (2001) 2118–; doi:10.1039/b101873f

data_7204128
_publ_section_title
;
 Diversity in the &#x00BD; spin arrangement of [Ni(dmit)2]-- anions in
 divalent Ca2+(crown ether) supramolecular cation salts
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2118
_journal_paper_doi               10.1039/b101873f
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         'C28 H32 Ca O8 Ni2 S20 '
_chemical_formula_sum            'C28 H32 Ca Ni2 O8 S20'
_chemical_formula_weight         1295.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2001-05-01
_audit_creation_method           'by CrystalStructure v1.00'
_cell_angle_alpha                90
_cell_angle_beta                 94.7610(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8366(2)
_cell_length_b                   19.5053(3)
_cell_length_c                   12.5358(4)
_cell_measurement_reflns_used    67140
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.5
_cell_volume                     4833.60(18)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 1.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9562
_diffrn_measured_fraction_theta_max 0.9562
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11401
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.793
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.790
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     564
_refine_ls_number_reflns         8538
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.0530
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                8538
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b101873f.txt
_cod_data_source_block           '_densi01'
_cod_original_cell_volume        4833.6(-12)
_cod_original_formula_sum        'C28 H32 Ca O8 Ni2 S20 '
_cod_database_code               7204128