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_4321087
_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            'C46.5 H46 Ag N9'
_chemical_formula_weight         838.79
_chemical_name_systematic
;
Ag(dmb)2(TCNQ)0.5(TCNQ) 0.5(Toluene)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 92.140(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3669(19)
_cell_length_b                   9.1659(3)
_cell_length_c                   34.012(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4475.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.54060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5390
_diffrn_reflns_theta_full        55.02
_diffrn_reflns_theta_max         55.02
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    3.929
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1740
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.00041(7)
_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   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                2807
_reflns_number_total             5390
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990975o_2.cif
_cod_data_source_block           shelx
_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_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C46.50 H46 Ag N9'
_cod_database_code               4321087