Cation‒anion packing and molecular motion in (m-fluoroanilinium)(dibenzo[18]crown-6)[Ni(mnt)2]−(CH3CN)0.25 crystals
Takahashi, Kiyonori; Hoshino, Norihisa; Kubo, Kazuya; Nakamura, Takayoshi; Akutagawa, Tomoyuki; CrystEngComm 14 (2012) 5235–; doi:10.1039/c2ce25493j

data_7208359
_publ_section_title
;
 Cation--anion packing and molecular motion in
 (m-fluoroanilinium)(dibenzo[18]crown-6)[Ni(mnt)2]&#x2212;(CH3CN)0.25
 crystals
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5235
_journal_paper_doi               10.1039/c2ce25493j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C34.50 H31.70 F N5.25 Ni O6 S4'
_chemical_formula_sum            'C34.5 H31.7 F N5.25 Ni O6 S4'
_chemical_formula_weight         821.80
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.3036(7)
_cell_length_b                   21.7219(10)
_cell_length_c                   25.5475(11)
_cell_measurement_reflns_used    63687
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.00
_cell_volume                     7937.6(6)
_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  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0753
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            114715
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3395.60
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.651
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1004
_refine_ls_number_reflns         12319
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
1783.0800 2470.4700 727.9770
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                12319
_reflns_number_total             18065
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ce25493j.txt
_cod_data_source_block           TA
_cod_original_formula_sum        'C34.50 H31.70 F N5.25 Ni O6 S4'
_cod_database_code               7208359