A MOF functionalized with CdTe quantum dots as an efficient white light emitting phosphor material for applications in displays
Mondal, Tuhina; Haldar, Dhrubaa; Ghosh, Arnab; Ghorai, Uttam Kumar; Saha, Shyamal K.; New Journal of Chemistry 44 (2020) 55–63; doi:10.1039/C9NJ04304G

data_7059084
_publ_section_title
;
 A MOF functionalized with CdTe quantum dots as an efficient white light
 emitting phosphor material for applications in displays
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              55
_journal_page_last               63
_journal_paper_doi               10.1039/C9NJ04304G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C18 H9 Cd N2 O8'
_chemical_formula_sum            'C18 H9 Cd N2 O8'
_chemical_formula_weight         493.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-03-26 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.252(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.989(2)
_cell_length_b                   11.1499(9)
_cell_length_c                   19.1729(17)
_cell_measurement_reflns_used    5268
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.309
_cell_measurement_theta_min      2.330
_cell_volume                     4285.9(7)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.032
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0723 before and 0.0550 after correction. The Ratio of minimum to maximum transmission is 0.9097. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0801
_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^)+(0.0741P)^2^+231.2995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3929
_reflns_number_total             4384
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj04304g2.cif
_cod_data_source_block           CP1
_cod_depositor_comments
;Adding full bibliography for 7059084.cif.

 Adding full bibliography for 7059084.cif.
;
_cod_database_code               7059084
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C16)
Uanis(N2) = Uanis(N1)
4. Others
 Fixed Sof: C2(0.5) C3(0.5) C4(0.5) C5(0.5) C6(0.5) C7(0.5) C8(0.5) C9(0.5)
 C10(0.5) C11(0.5) C1A(0.5) C1B(0.5) C1C(0.5) C1D(0.5) C1E(0.5) C0AA(0.5)
5.a Free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C1A,C1B)
5.b Ternary CH refined with riding coordinates:
 C19(H19)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C13(H13), C14(H14), C15(H15), C17(H17)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_shelx_res_checksum              11965
_shelx_fab_checksum              39085
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'