Lanthanide metal‒organic frameworks constructed by asymmetric 2-nitrobiphenyl-4,4′-dicarboxylate ligand: syntheses, structures, luminescence and magnetic investigations
Guo, Li-Rong; Tang, Xiao-Liang; Ju, Zheng-Hua; Zhang, Kai-Ming; Jiang, Hui-E; Liu, Wei-Sheng; CrystEngComm 15 (2013) 9020–; doi:10.1039/c3ce41370e

data_7211163
_publ_section_title
;
 Lanthanide metal--organic frameworks constructed by asymmetric
 2-nitrobiphenyl-4,4&#x2032;-dicarboxylate ligand: syntheses, structures,
 luminescence and magnetic investigations
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              9020
_journal_paper_doi               10.1039/c3ce41370e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C25.5 H23 N3 Nd O11.5'
_chemical_formula_weight         699.71
_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                72.709(2)
_cell_angle_beta                 81.124(2)
_cell_angle_gamma                81.892(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6255(3)
_cell_length_b                   11.3582(4)
_cell_length_c                   14.3241(5)
_cell_measurement_reflns_used    3961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.47
_cell_volume                     1469.81(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7999
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  0.6103
_exptl_absorpt_correction_T_min  0.5072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         5613
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0575
_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^)+(0.1103P)^2^+5.0599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1591
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                4766
_reflns_number_total             5613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41370e.txt
_cod_data_source_block           Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25.50 H23 N3 Nd O11.50'
_cod_database_code               7211163