Pure white light emission from a rare earth-free intrinsic metal‒organic framework and its application in a WLED
Mondal, Tuhina; Mondal, Supriya; Bose, Saptasree; Sengupta, Debabrata; Ghorai, Uttam Kumar; Saha, Shyamal K.; Journal of Materials Chemistry C 6 (2018) 614–; doi:10.1039/C7TC05215D

data_7237025
_publ_section_title
;
 Pure white light emission from a rare earth-free intrinsic metal--organic
 framework and its application in a WLED
;
_journal_issue                   3
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              614
_journal_paper_doi               10.1039/C7TC05215D
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C18 H13 N5 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C18 H17 N5 O6 Zn'
_chemical_formula_weight         464.73
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-09-01 deposited with the CCDC.
2017-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.365(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.617(8)
_cell_length_b                   22.95(2)
_cell_length_c                   10.243(9)
_cell_measurement_reflns_used    597
_cell_measurement_temperature    100
_cell_measurement_theta_max      16.51
_cell_measurement_theta_min      2.95
_cell_volume                     1979(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.797
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_av_unetI/netI     0.1503
_diffrn_reflns_Laue_measured_fraction_full 0.797
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12204
_diffrn_reflns_point_group_measured_fraction_full 0.797
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.322
_diffrn_reflns_theta_min         1.775
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0928 before and 0.0697 after correction. The Ratio of minimum to maximum transmission is 0.8545. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0825P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1587
_reflns_number_total             2855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc05215d2.cif
_cod_data_source_block           KS130314_0m
_cod_original_cell_volume        1978(3)
_cod_database_code               7237025
_shelxl_version_number           2014/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O6(H6A,H6B), O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C9(H9), C11(H11), C10(H10), C12(H12), C14(H14), C18(H18),
 C15(H15), C17(H17), C16(H16), C6(H6), C4(H4)
;
_shelx_res_checksum              99684
_shelx_hkl_checksum              23842
_olex2_submission_special_instructions 'No special instructions were received'