Bis(3,5-dimethyl-1H-pyrazolyl)selenide‒a new bidentate bent connector for preparation of 1D and 2D co-ordination polymers.
Seredyuk, Maksym; Haukka, Matti; Fritsky, Igor O.; Kozłowski, Henryk; Krämer, Roland; Pavlenko, Vadim A.; Gütlich, Philipp; Dalton transactions (Cambridge, England : 2003)  (2007) 3183–3194; doi:10.1039/b702574b

data_7005489
_publ_section_title
;
 Bis(3,5-dimethyl-1H-pyrazolyl)selenide--a new bidentate bent connector
 for preparation of 1D and 2D co-ordination polymers.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3183
_journal_page_last               3194
_journal_paper_doi               10.1039/b702574b
_journal_year                    2007
_chemical_formula_moiety         'C26 H28 Cd3 N14 Se2, C H4 O'
_chemical_formula_sum            'C27 H32 Cd3 N14 O Se2'
_chemical_formula_weight         1063.79
_chemical_name_common
;
catena-(bis((mu-cis-bis(3,5-dimethyl-1H-
pyrazolyl)selenide))cadmium(ii)) bis(tricyanocadmate(ii)) methanol
solvate
;
_chemical_name_systematic
;
catena-{bis([mu-cis-bis(3,5-dimethyl-1H-pyrazolyl)selenide])cadmium(II)}
bis(tricyanocadmate(II)) methanol solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.0130(10)
_cell_angle_beta                 86.852(2)
_cell_angle_gamma                61.820(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6950(2)
_cell_length_b                   9.9608(3)
_cell_length_c                   12.4645(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1027.09(5)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Diamond v.3.0c (Crystal Impact GbR, 2005)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18486
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    3.349
_exptl_absorpt_correction_T_max  0.5882
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Xprep in Shelxtl v.6.14-1 (Sheldrick, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
Methanol solvent was partialy removed from the crystal and therefore it was
treated as a diffuse contribution using the program SQUEEZE (A. Spek, Platon
Library).
;
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+2.5570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                3259
_reflns_number_total             3607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702574b.txt
_cod_data_source_block           7
_cod_original_cell_volume        1027.09(4)
_cod_database_code               7005489