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_7032792
_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            'C20 H24 N Ni S10'
_chemical_formula_weight         657.71
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
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_cell_angle_beta                 96.4420(10)
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_cell_formula_units_Z            8
_cell_length_a                   8.5705(8)
_cell_length_b                   36.825(4)
_cell_length_c                   17.6749(17)
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_cell_measurement_temperature    173
_cell_measurement_theta_max      21.27
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_cell_volume                     5543.1(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.917
_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'
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_diffrn_reflns_limit_k_min       -31
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_diffrn_reflns_number            31148
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_diffrn_reflns_theta_max         28.52
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  0.9303
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
XPREP; Bruker AXS2000
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.33
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.815
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_refine_ls_number_reflns         12937
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_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0000P)^2^+0.5697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                4589
_reflns_number_total             12937
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02320j2.cif
_cod_data_source_block           tmc5d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_cell_volume        5543.2(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7032792