A cadmium TCNQ-based semiconductor with versatile binding modes and non-integer redox states
Xuan Zhang; Zhongyue Zhang; Hanhua Zhao; Jiang-Gao Mao; Kim R. Dunbar; Chem.Commun. 50 (2014) 1429–; doi:10.1039/c3cc48330d

data_7111840
_publ_section_title
;
 A cadmium TCNQ-based semiconductor with versatile binding modes and
 non-integer redox states
;
_journal_name_full               Chem.Commun.
_journal_page_first              1429
_journal_paper_doi               10.1039/c3cc48330d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C42 H18 Cd2 N14 O2'
_chemical_formula_weight         975.50
_chemical_name_common
;
tetraCadmium(II) heptakis-7,7,8,8-tetracyanoquinodimethane tetraaqua 
;
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.24(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.061(4)
_cell_length_b                   12.717(3)
_cell_length_c                   15.548(3)
_cell_measurement_temperature    110(2)
_cell_volume                     3753.1(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART V5.625 (Bruker, 2001)'
_computing_data_reduction
;
SHELXL-2013 (Sheldrick, 2013)
;
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'X-Seed (Barbour, 2001)'
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2013)
;
_computing_structure_solution
;
SHELXL-2013 (Sheldrick, 2013)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 0.741
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.808
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31269
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.403
_diffrn_reflns_theta_min         1.928
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_T_max  0.9211
_exptl_absorpt_correction_T_min  0.8413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2008)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         5487
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+3.1284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4554
_reflns_number_total             5487
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc48330d.txt
_cod_data_source_block           E:\p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3753.0(13)
_cod_database_code               7111840
_shelx_estimated_absorpt_t_min   0.841
_shelx_estimated_absorpt_t_max   0.921
_shelxl_version_number           2013-4
_shelx_res_checksum              40003
_shelx_hkl_checksum              80550