Cadmium(II) thio- and selenocyanate complexes of 3,3'-bis(1,2,4-triazol-4-yl)-1,1'-biadamantane, a ligand designed with an `extended nanodiamond' aliphatic platform
Senchyk, Ganna A.; Lysenko, Andrey B.; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V.; Acta Crystallographica Section C 66 (2010) m180–m183; doi:10.1107/S0108270110021050

data_2017703
_publ_section_title
;
 Cadmium(II) thio- and selenocyanate complexes of
 3,3'-bis(1,2,4-triazol-4-yl)-1,1'-biadamantane, a ligand designed with
 an `extended nanodiamond' aliphatic platform
;
_journal_coeditor_code           FG3170
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m180
_journal_page_last               m183
_journal_paper_doi               10.1107/S0108270110021050
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C24 H32 N6)2 (H2 O)2] (N C S)2 , 2H2 O'
_chemical_formula_moiety         'C48 H68 Cd N12 O2 2+ , 2C N S - , 2H2 O'
_chemical_formula_sum            'C50 H72 Cd N14 O4 S2'
_chemical_formula_weight         1109.74
_chemical_name_systematic
;
poly[[diaquabis[\m~2~-3,3'-bis(1,2,4-triazol-4-yl)-1,1'-biadamantane-
\k^2^<i>N</i>^1^:<i>N</i>^1^']cadmium(II)] dithiocyanate dihydrate],
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.242(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8689(4)
_cell_length_b                   20.3896(12)
_cell_length_c                   18.3330(11)
_cell_measurement_reflns_used    13522
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.00
_cell_volume                     2534.3(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Version 1.70.01; Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13522
_diffrn_reflns_theta_full        27.13
_diffrn_reflns_theta_max         27.13
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9774
_exptl_absorpt_correction_T_min  0.8842
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.510
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5535
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0415P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                4109
_reflns_number_total             5535
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg3170.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2017703
_cod_database_fobs_code          2017703