Crystal structures and magnetic properties of (4,4'-phenylazophenyl)diammonium(crown ethers)[Ni(dmit)(2)](2) crystals.
Hoshino, Norihisa; Kubo, Kazuya; Nakamura, Takayoshi; Akutagawa, Tomoyuki; Dalton transactions (Cambridge, England : 2003) 41 (2012) 9297–9303; doi:10.1039/c2dt30807j

data_7019874
_publ_section_title
;
 Crystal structures and magnetic properties of
 (4,4'-phenylazophenyl)diammonium(crown ethers)[Ni(dmit)(2)](2) crystals.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9297
_journal_page_last               9303
_journal_paper_doi               10.1039/c2dt30807j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C32 H43 N2 Ni O6 S10'
_chemical_formula_sum            'C32 H43 N2 Ni O6 S10'
_chemical_formula_weight         931.00
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                75.0247(13)
_cell_angle_beta                 84.8429(15)
_cell_angle_gamma                72.0153(16)
_cell_formula_units_Z            2
_cell_length_a                   11.4101(5)
_cell_length_b                   13.2811(5)
_cell_length_c                   14.8208(6)
_cell_measurement_reflns_used    17382
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.01
_cell_volume                     2063.51(15)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20328
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             970.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     463
_refine_ls_number_reflns         9326
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0535P)^2^+3.1417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                7985
_reflns_number_total             9326
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2dt30807j.txt
_cod_data_source_block           TA
_cod_original_cell_volume        2063.49(15)
_cod_database_code               7019874