The crystal and electronic structure analysis of (OMTTF)2[Ni(tdas)2]
Yamochi, Hideki; Sogoshi, Norihito; Simizu, Yasuhiro; Saito, Gunzi; Matsumoto, Kiyoshi; Journal of Materials Chemistry 11 (2001) 2216–; doi:10.1039/b101909k

data_7204131
_publ_section_title
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 The crystal and electronic structure analysis of (OMTTF)2[Ni(tdas)2]
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2216
_journal_paper_doi               10.1039/b101909k
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C32 H32 N4 S14 Ni1  '
_chemical_formula_weight         980.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.000000(0)
_cell_angle_beta                 96.57(2)
_cell_angle_gamma                90.000000(0)
_cell_formula_units_Z            2
_cell_length_a                   10.160(7)
_cell_length_b                   13.851(3)
_cell_length_c                   13.678(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.36
_cell_measurement_theta_min      13.785
_cell_volume                     1912.2(14)
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    Crystan
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5657
_diffrn_reflns_theta_max         24.19
_exptl_absorpt_coefficient_mu    12.775
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_description       Plate
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.730
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     248
_refine_ls_number_reflns         1880
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.0913
_refine_ls_shift/esd_mean        0.0056
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_reflns_number_observed          1880
_reflns_number_total             4728
_reflns_observed_criterion       refl_observed_if_I_>_2.00_sigma(I)
_cod_data_source_file            b101909k.txt
_cod_data_source_block           omttfni
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Unit' changed to 'unit'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 26 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
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_cod_original_cell_volume        1912(1)
_cod_original_sg_symbol_H-M      'P 21/a        '
_cod_database_code               7204131