Structural, magnetic, electrical and optical characterization of systems built from [M([9]aneN3)2]2+ (M=CuII or NiII) and TCNQ or TCNQF4
Azcondo, M. Teresa; Ballester, Loreto; Golhen, Stephane; Gutierrez, Angel; Ouahab, Lahcene; Yartsev, Slav; Delhaes, Pierre; Journal of Materials Chemistry 9 (1999) 1237–; doi:10.1039/a807595f

data_7212962
_publ_section_title
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 Structural, magnetic, electrical and optical characterization of systems
 built from [M([9]aneN3)2]2+ (M=CuII or NiII) and TCNQ or TCNQF4
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1237
_journal_paper_doi               10.1039/a807595f
_journal_volume                  9
_journal_year                    1999
_chemical_formula_moiety         '[Ni[9]aneN3)2](TCNQ)2'
_chemical_formula_sum            'C36 H38 N14 Ni'
_chemical_formula_weight         725.51
_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
_cell_angle_alpha                82.06(2)
_cell_angle_beta                 74.331(10)
_cell_angle_gamma                85.71(2)
_cell_formula_units_Z            1
_cell_length_a                   8.6488(9)
_cell_length_b                   8.919(3)
_cell_length_c                   11.316(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.00
_cell_measurement_theta_min      4.23
_cell_volume                     831.8(3)
_computing_cell_refinement       'Enraf Nonius'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        MolEN
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \q-2\q
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3876
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.998661
_exptl_absorpt_correction_T_min  0.962918
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             380
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_obs          0.0551
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.8912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1601
_refine_ls_wR_factor_obs         0.1423
_reflns_number_observed          2881
_reflns_number_total             3631
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807595fsup1.cif
_cod_data_source_block           nitq2
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.8912P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0940P)^2^+0.8912P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               7212962