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_7105979
_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_sum            'C69 H97 Er2 N11 Ni3 O36'
_chemical_formula_weight         2167.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.82(3)
_cell_angle_beta                 100.58(3)
_cell_angle_gamma                94.33(3)
_cell_formula_units_Z            2
_cell_length_a                   14.682(3)
_cell_length_b                   15.347(3)
_cell_length_c                   19.140(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4198.0(16)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.1229
_diffrn_reflns_av_sigmaI/netI    0.1428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32757
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.732
_exptl_absorpt_correction_T_max  0.7897
_exptl_absorpt_correction_T_min  0.4926
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.085
_refine_diff_density_max         2.420
_refine_diff_density_min         -4.173
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         16656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0765
_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^)+(0.1007P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                11087
_reflns_number_total             16656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04881J.TXT
_cod_data_source_block           2
_cod_original_cell_volume        4197.9(14)
_cod_database_code               7105979