Preparation and Characterization of {[M(dmb)2]TCNQ.xTCNQ° }n Polymers (M = Cu,Ag; dmb = 1,8-Diisocyano-p-menthane; x = 0, 0.5, 1.0, 1.5; TCNQ = 7,7,8,8-Tetracyano-p-quinodimethane) and Design of New Semi- and Photoconducting Organometallic Materials
Daniel Fortin; Marc Drouin; Pierre D. Harvey; Inorganic Chemistry 39 (2000) 2758–2769; doi:10.1021/ic990975o

data_4321088
_publ_section_title
;
 Preparation and Characterization of {[M(dmb)2]TCNQ.xTCNQ\% }n Polymers (M
 = Cu,Ag; dmb = 1,8-Diisocyano-p-menthane; x = 0, 0.5, 1.0, 1.5; TCNQ =
 7,7,8,8-Tetracyano-p-quinodimethane) and Design of New Semi- and
 Photoconducting Organometallic Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2758
_journal_page_last               2769
_journal_paper_doi               10.1021/ic990975o
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C54 H46 Ag N14'
_chemical_formula_weight         998.92
_chemical_name_systematic
;
Ag(dmb)2(TCNQ) 1.5(TCNQ)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.87(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.830(11)
_cell_length_b                   9.680(2)
_cell_length_c                   42.183(19)
_cell_measurement_temperature    293(2)
_cell_volume                     10194(7)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1100
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7540
_diffrn_reflns_theta_full        59.98
_diffrn_reflns_theta_max         59.98
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.571
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4120
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.00007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7540
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                3963
_reflns_number_total             7540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990975o_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4321088