Luminescent lanthanide metal-organic frameworks with a large SHG response
Song Dang; Jian-Han Zhang; Zhong-Ming Sun; Hongjie Zhang; Chem.Commun. 48 (2012) 11139–; doi:10.1039/c2cc35432b

data_7108556
_publ_section_title
;
 Luminescent lanthanide metal-organic frameworks with a large SHG response
;
_journal_name_full               Chem.Commun.
_journal_page_first              11139
_journal_paper_doi               10.1039/c2cc35432b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C58 H54 Eu2 N2 O21'
_chemical_formula_weight         1418.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 104.454(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.789(3)
_cell_length_b                   7.1091(7)
_cell_length_c                   14.5399(15)
_cell_measurement_temperature    273(2)
_cell_volume                     3282.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9102
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    1.964
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6196
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.59(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0641P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                4081
_reflns_number_total             4624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35432b.txt
_cod_data_source_block           EuL
_cod_original_cell_volume        3281.9(6)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7108556