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_7105980
_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
'C57 H42 Lu2 N7 Ni3 O22, 4(C3 H7 N O), 10(H2 O)'
_chemical_formula_sum            'C69 H97 Lu2 N11 Ni3 O36'
_chemical_formula_weight         2182.65
_chemical_name_systematic
;
?
;
_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                95.65(3)
_cell_angle_beta                 100.61(3)
_cell_angle_gamma                94.39(3)
_cell_formula_units_Z            2
_cell_length_a                   14.637(3)
_cell_length_b                   15.373(3)
_cell_length_c                   19.098(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4183.6(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 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30288
_diffrn_reflns_theta_full        26.75
_diffrn_reflns_theta_max         26.75
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.5628
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.556
_refine_diff_density_min         -1.750
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         16731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                11735
_reflns_number_total             16731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04881J.TXT
_cod_data_source_block           d:\calc\ab68_ni_lu_salen\ab68t
_cod_original_cell_volume        4183.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105980