Supramolecular aggregation of yttrium thiocyanate with 4,4′-bipyridine
Petrosyants, Svetlana; Dobrokhotova, Zhanna; Ilyukhin, Andrey; Novotortsev, Vladimir; New Journal of Chemistry 38 (2014) 3803–; doi:10.1039/C4NJ00598H

data_7054358
_publ_section_title
;
 Supramolecular aggregation of yttrium thiocyanate with
 4,4&#x2032;-bipyridine
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3803
_journal_paper_doi               10.1039/C4NJ00598H
_journal_volume                  38
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C5 H6 N5 O3 S5 Y, 4(C10 H9 N2), 2(C N S), H2 O'
_chemical_formula_sum            'C47 H44 N15 O4 S7 Y'
_chemical_formula_weight         1196.3
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-05-20T18:44:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.157(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.922(5)
_cell_length_b                   17.836(11)
_cell_length_c                   28.622(18)
_cell_measurement_reflns_used    373
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.58
_cell_measurement_theta_min      2.4
_cell_volume                     5519(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.502
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1319
_diffrn_reflns_Laue_measured_fraction_full 0.502
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8435
_diffrn_reflns_point_group_measured_fraction_full 0.358
_diffrn_reflns_point_group_measured_fraction_max 0.692
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         20
_diffrn_reflns_theta_min         2.284
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.6456
_exptl_absorpt_correction_T_min  0.4639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.44
_exptl_crystal_description       needle
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7133
_refine_ls_number_restraints     1449
_refine_ls_restrained_S_all      0.84
_refine_ls_R_factor_all          0.2513
_refine_ls_R_factor_gt           0.0889
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                2061
_reflns_number_total             7133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_duplicate_entry             7054237
_cod_data_source_file            c4nj00598h2.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               7054358