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_7212965
_publ_section_title
;
 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         '[Cu[9]aneN3)2](TCNQF4)2'
_chemical_formula_sum            'C36 H35 Cu F8 N14 O1.5'
_chemical_formula_weight         903.32
_chemical_name_systematic
; 
 ? 
;
_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                77.15(2)
_cell_angle_beta                 78.04(3)
_cell_angle_gamma                85.43(3)
_cell_formula_units_Z            4
_cell_length_a                   15.476(5)
_cell_length_b                   16.146(4)
_cell_length_c                   16.441(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.198
_cell_measurement_theta_min      5.103
_cell_volume                     3915.9(19)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        'XCAD4 (Harms, 1996)'
_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-\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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.1397
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13723
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Deep blue'
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1848
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_obs   1.143
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         13192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.143
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         -0.052
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+6.0440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1384
_refine_ls_wR_factor_obs         0.1039
_reflns_number_observed          6679
_reflns_number_total             13197
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807595fsup1.cif
_cod_data_source_block           tcnqf4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+6.0440P] 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^)+(0.0374P)^2^+6.0440P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3916.1(19)
_cod_database_code               7212965