Five types of odd-even effect and crystal structure changes brought about by ω-phenylalkyl group in [Ni(dmit)2] complex salts.
Saeki, Masahiro; Dai, Kotaro; Ichimura, Shuhei; Tamaki, Yoshinori; Tomono, Kazuaki; Miyamura, Kazuo; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17067–17074; doi:10.1039/c4dt02320j

data_7032790
_publ_section_title
;
 Five types of odd-even effect and crystal structure changes brought about
 by \w-phenylalkyl group in [Ni(dmit)2] complex salts.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17067
_journal_page_last               17074
_journal_paper_doi               10.1039/c4dt02320j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C18 H20 N Ni S10'
_chemical_formula_weight         629.66
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.1840(10)
_cell_angle_beta                 95.1310(10)
_cell_angle_gamma                92.0560(10)
_cell_formula_units_Z            4
_cell_length_a                   8.2706(9)
_cell_length_b                   12.0647(13)
_cell_length_c                   25.316(3)
_cell_measurement_reflns_used    3779
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.53
_cell_volume                     2487.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1263
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_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13716
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XPREP; Bruker AXS2000
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.660
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         10599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.874
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                6700
_reflns_number_total             10599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02320j2.cif
_cod_data_source_block           tmc3a
_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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032789--7032792.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032790