Salen-based metalorganic frameworks of nickel and the lanthanides
Peter Roesky; Asamanjoy Bhunia; Yanhua Lan; Annie Powell; Sven Kureti; Chem.Commun. 47 (2011) 2035–; doi:10.1039/c0cc04881j

data_7105981
_publ_section_title
;
 Salen-based metal&#x0096;organic frameworks of nickel and the lanthanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              2035
_journal_paper_doi               10.1039/c0cc04881j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C20 H18 Dy Ni N3 O10 S, C2 H10 O3 S'
_chemical_formula_sum            'C22 H28 Dy N3 Ni O13 S2'
_chemical_formula_weight         827.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 95.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5226(15)
_cell_length_b                   22.668(5)
_cell_length_c                   17.349(4)
_cell_measurement_reflns_used    19806
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      1.48
_cell_volume                     2942.8(11)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0717
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20559
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    3.369
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.5533
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.992
_refine_diff_density_min         -1.779
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0582
_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^)+(0.0645P)^2^+7.7292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1424
_reflns_number_gt                4665
_reflns_number_total             6252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04881J.TXT
_cod_data_source_block           4
_cod_original_cell_volume        2942.9(10)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7105981