Observation of a magnetic phase transition but absence of electrical response in a novel new two-dimensional mixed-valence nickel-bis-dithiolene molecular crystal
Ren, XiaoMing; Wang, Hua-Bing; Yang, Hao; An, De-Yue; Zhou, Lan-Cheng; Liu, Jian-Lan; RSC Adv.  (2015) –; doi:10.1039/C4RA13354D

data_7219260
_publ_section_title
;
 Observation of a magnetic phase transition but absence of electrical
 response in a novel new two-dimensional mixed-valence
 nickel-bis-dithiolene molecular crystal
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA13354D
_journal_year                    2015
_chemical_formula_moiety         'C26 H13 N2 Ni3 S30'
_chemical_formula_sum            'C26 H13 N2 Ni3 S30'
_chemical_formula_weight         1491.31
_chemical_name_common            '[C3-APy][Ni(dmit2)]3'
_chemical_name_systematic        '[C3-APy][Ni(dmit2)]3'
_space_group_IT_number           2
_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
_audit_update_record
;
2015-01-07 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                74.904(3)
_cell_angle_beta                 75.852(4)
_cell_angle_gamma                63.906(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5235(13)
_cell_length_b                   12.6902(13)
_cell_length_c                   19.485(2)
_cell_measurement_reflns_used    11221
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.550
_cell_measurement_theta_min      1.090
_cell_volume                     2442.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_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  0.0912
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56188
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    2.458
_exptl_absorpt_correction_T_max  0.8840
_exptl_absorpt_correction_T_min  0.6492
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1494
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       0.00074(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1669
_refine_ls_R_factor_gt           0.0646
_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^)+(0.0646P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                5332
_reflns_number_total             11221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra13354d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_cell_volume        2442.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219260