A new type of 3D [(MII)2(TCNQ−II)3]2− coordination network with spacious channels of hexagonal cross-section generated from TCNQH2
Abrahams, Brendan F.; Elliott, Robert W.; Hudson, Timothy A.; Robson, Richard; CrystEngComm 14 (2012) 351–; doi:10.1039/c1ce06104f

data_7207169
_publ_section_title
;
 A new type of 3D [(MII)2(TCNQ&#x2212;II)3]2&#x2212; coordination network
 with spacious channels of hexagonal cross-section generated from TCNQH2
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              351
_journal_paper_doi               10.1039/c1ce06104f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C44 H40 Mn3 N12 O6 S4'
_chemical_formula_weight         1125.94
_chemical_name_common            '[Mn(DMSO)4(H2O)2][Mn2TCNQ3]'
_chemical_name_systematic
;
?
;
_space_group_IT_number           162
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   13.0158(9)
_cell_length_b                   13.0158(9)
_cell_length_c                   10.8532(4)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      72.8307
_cell_measurement_theta_min      3.9079
_cell_volume                     1592.32(17)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.0711
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3473
_diffrn_reflns_theta_full        73.25
_diffrn_reflns_theta_max         73.25
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    6.389
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             575
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.072
_platon_squeeze_details
;
;
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         1136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0821
_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^)+(0.1982P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2809
_reflns_number_gt                740
_reflns_number_total             1136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06104f.txt
_cod_data_source_block           rweb25e
_cod_original_sg_symbol_H-M      P-31m
_cod_database_code               7207169