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_7204129
_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_sum            'C33.33333 H42 Ca N0.66667 Ni2 O10 S20'
_chemical_formula_weight         1410.71
_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'
_audit_creation_date             'Thu Apr 12 13:48:26 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                97.0670(7)
_cell_angle_beta                 91.7234(8)
_cell_angle_gamma                97.214(1)
_cell_formula_units_Z            3
_cell_length_a                   12.4442(4)
_cell_length_b                   12.5299(4)
_cell_length_c                   26.872(1)
_cell_measurement_reflns_used    30205
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     4120.8(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56890
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.576
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.596
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     907
_refine_ls_number_reflns         10905
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         0.6478
_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_obs         0.1260
_reflns_number_total             18781
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b101873f.txt
_cod_data_source_block           ca15c5ni
_cod_depositor_comments
;

2019-01-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_moiety     'C100 H126 Ca3 N2 Ni6 O15 S60'
_cod_original_formula_sum        'C100 H126 Ca3 N2 Ni6 O15 S60'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     3992.14
_cod_database_code               7204129