Series d-f Heteronuclear Metal-Organic Frameworks: Color Tunability and Luminescent Probe with Switchable Properties.
Feng, Xun; Feng, Yuquan; Guo, Nan; Sun, Yiling; Zhang, Tian; Ma, Lufang; Wang, Liya; Inorganic chemistry 56 (2017) 1713–1721; doi:10.1021/acs.inorgchem.6b02851

data_4345044
_publ_section_title
;
 Series d-f Heteronuclear Metal-Organic Frameworks: Color Tunability and
 Luminescent Probe with Switchable Properties.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1713
_journal_page_last               1721
_journal_paper_doi               10.1021/acs.inorgchem.6b02851
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety
'[Nd3 Zn6 (H2 O)7 (C10 H8 N2)2 (C6 H3 N2 O4)7], 3(C3 H7 N O)'
_chemical_formula_sum            'C71 H72 N21 Nd3 O38 Zn6'
_chemical_formula_weight         2652.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1437(9)
_cell_length_b                   33.5774(19)
_cell_length_c                   16.8582(10)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3828
_cell_measurement_theta_min      2.4163
_cell_volume                     9138.2(9)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            101562
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.352
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.426179
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       prism
_exptl_crystal_F_000             5236
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.162
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10674
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+88.5658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1739
_reflns_number_gt                8494
_reflns_number_total             10674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02851_si_001.cif
_cod_data_source_block           ndzn
_cod_depositor_comments
'Adding full bibliography for 4345043--4345044.cif.'
_cod_database_code               4345044
_shelx_estimated_absorpt_t_min   0.436
_shelx_estimated_absorpt_t_max   0.733
_shelxl_version_number           2014/6
_shelx_res_checksum              81684
_shelx_hkl_checksum              48840
_shelx_fab_checksum              64967