The family of molecular conductors [(n-Bu)4N]2[M(dcbdt)2]5, M = Cu, Ni, Au; band filling and stacking modulation effects
Lopes, Elsa B.; Alves, Helena; Santos, Isabel C.; Graf, David; Brooks, James S.; Canadell, Enric; Almeida, Manuel; Journal of Materials Chemistry 18 (2008) 2825–; doi:10.1039/b719418h

data_7201916
_publ_section_title
;
 The family of molecular conductors [(n-Bu)4N]2[M(dcbdt)2]5, M = Cu,
 Ni, Au; band filling and stacking modulation effects
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2825
_journal_paper_doi               10.1039/b719418h
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety
'C32 H8 N8 Ni2 S8, 2(C16 H36 N), 3(C16 H4 N4 Ni S4)'
_chemical_formula_sum            'C112 H92 N22 Ni5 S20'
_chemical_formula_weight         2680.83
_chemical_name_common            (n-Bu!4$N)!2$(Ni(dcbdt)!2$)!5$!
_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-97
_cell_angle_alpha                69.628(4)
_cell_angle_beta                 89.239(4)
_cell_angle_gamma                79.236(4)
_cell_formula_units_Z            1
_cell_length_a                   7.9605(5)
_cell_length_b                   17.0682(13)
_cell_length_c                   22.3270(17)
_cell_measurement_temperature    120(2)
_cell_volume                     2789.4(4)
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_molecular_graphics
'SCHAKAL(Keller, 1989),ORTEP3 (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-AXS APEX- CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1179
_diffrn_reflns_av_sigmaI/netI    0.2301
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19519
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_correction_T_min  0.8044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1378
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         10020
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.880
_refine_ls_R_factor_all          0.2184
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                3981
_reflns_number_total             10020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b719418h.txt
_cod_data_source_block           ni25-120
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2789.4(3)
_cod_database_code               7201916