Dielectric and structural phase transition of [Ni(dmit)2]− salt with (4-ethoxyanilinium)([18]crown-6) supramolecular cation
Ye, Qiong; Shi, Ping-Ping; Fu, Xue-Qun; Akutagawa, Tomoyuki; Nakamura, Takayoshi; CrystEngComm 15 (2013) 5307–; doi:10.1039/c3ce40220g

data_7209891
_publ_section_title
;
 Dielectric and structural phase transition of [Ni(dmit)2]&#x2212; salt
 with (4-ethoxyanilinium)([18]crown-6) supramolecular cation
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              5307
_journal_paper_doi               10.1039/c3ce40220g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H36 N Ni O7 S10'
_chemical_formula_weight         853.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.563(2)
_cell_angle_beta                 109.028(5)
_cell_angle_gamma                99.004(5)
_cell_formula_units_Z            2
_cell_length_a                   11.138(6)
_cell_length_b                   11.333(6)
_cell_length_c                   15.819(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1785.6(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19519
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             886
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         8084
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc 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_gt          0.1155
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                6796
_reflns_number_total             8084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40220g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1785.6(15)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7209891