Spectral, structural and theoretical study of the effects of thiocyanato and dicyanamido ligands on the geometry of PbII complexes containing a triazinic ligand
Marandi, Farzin; Moeini, Keyvan; Mardani, Zahra; Krautscheid, Harald; Acta Crystallographica Section C Structural Chemistry 75 (2019) –; doi:10.1107/S2053229619008301

data_2021699
_publ_section_title
;
 Spectral, structural and theoretical study of the effects of thiocyanato
 and dicyanamido ligands on the geometry of PbII complexes containing a
 triazinic ligand
;
_journal_coeditor_code           YP3186
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_paper_doi               10.1107/S2053229619008301
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Pb (N C S)2 (C16 H10 N4 O2)2]'
_chemical_formula_moiety         'C34 H20 N10 O4 Pb S2'
_chemical_formula_sum            'C34 H20 N10 O4 Pb S2'
_chemical_formula_weight         903.91
_chemical_name_systematic
<i>catena</i>-Poly[[bis[5,6-bis(furan-2-yl)-3-(pyridin-2-yl-\k<i>N</i>)-1,2,4-triazine-\k<i>N</i>^2^]lead(II)]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 99.286(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.7746(9)
_cell_length_b                   6.7721(3)
_cell_length_c                   25.0692(8)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.1
_cell_volume                     3313.2(2)
_computing_cell_refinement
;
IPDS (Stoe & Cie, 2016)
;
_computing_data_collection
;
IPDS (Stoe & Cie, 2016)
;
_computing_data_reduction
;
IPDS (Stoe & Cie, 2016)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996),
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Bergerhof <i>et al.</i>,  1996)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20522
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         2.087
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.275
_exptl_absorpt_correction_T_max  0.58142
_exptl_absorpt_correction_T_min  0.34327
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(IPDS; Stoe & Cie, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         6093
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0359P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                4911
_reflns_number_total             6093
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           1
_cod_database_code               2021699
_shelx_estimated_absorpt_t_min   0.330
_shelx_estimated_absorpt_t_max   0.621
_shelx_hkl_checksum              81007
_shelx_res_checksum              41709
_cod_database_fobs_code 2021699