Structure modulation from unstable to stable MOFs by regulating secondary N-donor ligands.
Zhang, Da-Shuai; Zhang, Yong-Zheng; Gao, Jun; Liu, Hui-Ling; Hu, Hui; Geng, Long-Long; Zhang, Xiuling; Li, Yun-Wu; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14025–14032; doi:10.1039/c8dt02858c

data_7047437
_publ_section_title
;
 Structure modulation from unstable to stable MOFs by regulating secondary
 N-donor ligands.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14025
_journal_page_last               14032
_journal_paper_doi               10.1039/c8dt02858c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C24 H18 Cd N5 O4'
_chemical_formula_sum            'C24 H18 Cd N5 O4'
_chemical_formula_weight         552.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-04-20 deposited with the CCDC.
2018-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(6)
_cell_angle_beta                 104.488(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.292(4)
_cell_length_b                   20.108(7)
_cell_length_c                   19.807(7)
_cell_measurement_reflns_used    4870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.099
_cell_measurement_theta_min      2.353
_cell_volume                     4740(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25304
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.847
_diffrn_reflns_theta_max         24.847
_diffrn_reflns_theta_min         1.013
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    0.775
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         8136
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0996P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4505
_reflns_number_total             8136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02858c2.cif
_cod_data_source_block           a_sq
_cod_depositor_comments
'Adding full bibliography for 7047436--7047439.cif.'
_cod_database_code               7047437
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.877
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C23 \\sim C24 \\sim N5: within 3.8A
with sigma of 0.004 and sigma for terminal atoms of 0.007
3.a Ternary CH refined with riding coordinates:
 C3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C16(H16), C12(H12), C5(H5), C13(H13), C9(H9), C6(H6), C8(H8),
 C15(H15), C1(H1), C23(H23), C20(H20), C21(H21), C24(H24)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_shelx_res_checksum              54913
_shelx_fab_checksum              70327
_olex2_submission_special_instructions 'No special instructions were received'