Syntheses, structures, color tunable and white‒light emitting lanthanide metal‒organic framework materials constructed from conjugated 1, 1'-butadiynebenzene-3, 3', 5, 5'-tetracarboxylate ligand
Rong, Jiewei; Zhang, Wen-Wei; Bai, Junfeng; RSC Adv.  (2016) –; doi:10.1039/C6RA22001K

data_7226903
_publ_section_title
;
 Syntheses, structures, color tunable and white--light emitting lanthanide
 metal--organic framework materials constructed from conjugated 1,
 1'-butadiynebenzene-3, 3', 5, 5'-tetracarboxylate ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA22001K
_journal_year                    2016
_chemical_formula_sum            'C42 H37 N4 O16 Yb2'
_chemical_formula_weight         1199.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-09 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.8541(10)
_cell_length_b                   20.9459(6)
_cell_length_c                   19.3789(6)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.5422
_cell_measurement_theta_min      2.2705
_cell_volume                     12087.5(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  bruker-CCD
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13903
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    3.131
_exptl_absorpt_correction_T_max  0.5877
_exptl_absorpt_correction_T_min  0.5593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         1.838
_refine_diff_density_min         -3.259
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         13903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0618
_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^)+(0.1211P)^2^+78.2316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2084
_reflns_number_gt                10156
_reflns_number_total             13903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra22001k2.cif
_cod_data_source_block           ww
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7226903