Zinc-coordinated MOFs complexes regulated by hydrogen bonds: Synthesis, structure and luminescence study toward broadband white-light emission
Duan, Hui; Dan, Wenyan; Fang, Xiangdong; Journal of Solid State Chemistry 260 (2018) 159–164; doi:10.1016/j.jssc.2018.01.024

data_1561197
_publ_section_title
;
 Zinc-coordinated MOFs complexes regulated by hydrogen bonds: Synthesis,
 structure and luminescence study toward broadband white-light emission
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              159
_journal_page_last               164
_journal_paper_doi               10.1016/j.jssc.2018.01.024
_journal_volume                  260
_journal_year                    2018
_chemical_formula_sum            'C5 H5 N3 O2'
_chemical_formula_weight         139.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 94.623(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.6563(3)
_cell_length_b                   11.7958(10)
_cell_length_c                   13.1011(11)
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      6.78
_cell_volume                     563.20(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3794
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.256
_diffrn_reflns_theta_min         6.781
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.5601
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
; 
 Flack x determined using 271 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.2(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         919
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1090P)^2^+0.2176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.767
_reflns_Friedel_fraction_full    0.783
_reflns_Friedel_fraction_max     0.775
_reflns_number_gt                771
_reflns_number_total             919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Hapc.cif
_cod_data_source_block           170522a_a
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               1561197
_shelx_estimated_absorpt_t_min   0.877
_shelx_estimated_absorpt_t_max   0.916
_shelx_res_checksum              46280
_shelx_hkl_checksum              76863