Photochromic properties of three 2D MOFs based on 1-carboxyethyl-4,4′-bipyridinine
Liu, Jinjian; Li, Jing; Lu, Wenbo; RSC Advances 9 (2019) 33155–; doi:10.1039/C9RA06703E

data_7234699
_publ_section_title
;
 Photochromic properties of three 2D MOFs based on
 1-carboxyethyl-4,4&#x2032;-bipyridinine
;
_journal_issue                   57
_journal_name_full               'RSC Advances'
_journal_page_first              33155
_journal_paper_doi               10.1039/C9RA06703E
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C24 H16 N2 O8 Zn'
_chemical_formula_sum            'C24 H16 N2 O8 Zn'
_chemical_formula_weight         525.76
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-23 deposited with the CCDC.    2019-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.186(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4557(5)
_cell_length_b                   19.1019(13)
_cell_length_c                   15.6785(10)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.50
_cell_volume                     2229.4(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.993
_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       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31420
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.331
_diffrn_reflns_theta_min         2.498
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5890
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.674
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1141P)^2^+2.6240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1797
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5019
_reflns_number_total             5503
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ra06703e2.cif
_cod_data_source_block           a_CCDC3
_cod_database_code               7234699
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.723
_shelx_estimated_absorpt_t_min   0.655
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C20(H20), C19(H19), C15(H15), C7(H7), C2(H2), C3(H3), C4(H4),
 C24(H24), C8(H8), C16(H16), C9(H9), C10(H10), C23(H23)
;
_shelx_res_checksum              41456
_olex2_submission_special_instructions 'No special instructions were received'