Blue- and white-light emitting 2D metal–organic frameworks of cis-5-norbornene-endo-2,3-dicarboxylic acid
Alghamdi, Ahmed Mohammed A.; Cholikadam, Shakeeba; Fettouhi, Mohammed; Kalanthoden, Abdul Nasar; Jalilov, Almaz S.; Peedikakkal, Abdul Malik P.; CrystEngComm 27 (2025) 913–920; doi:10.1039/D4CE00985A

data_7249819
_publ_section_title
;
 Blue- and white-light emitting 2D metal--organic frameworks of
 cis-5-norbornene-endo-2,3-dicarboxylic acid
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              913
_journal_page_last               920
_journal_paper_doi               10.1039/D4CE00985A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C9 H8 O4 Zn'
_chemical_formula_weight         245.52
_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   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2024-05-19 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.830(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2667(5)
_cell_length_b                   9.0284(4)
_cell_length_c                   9.2720(4)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.6746
_cell_measurement_theta_min      2.9491
_cell_volume                     897.85(7)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS D8 Quest diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            24073
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.086
_diffrn_reflns_theta_min         2.949
_diffrn_source                   'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    2.717
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0443
_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^)+(0.1000P)^2^+0.5494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2121
_reflns_number_total             2634
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00985a2.cif
_cod_data_source_block           AMAG35_R3_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7249819--7249820.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249819
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              24342
_shelx_hkl_checksum              58031