Hydrazone-based covalent organic frameworks for Lewis acid catalysis.
Kundu, Tanay; Wang, Jian; Cheng, Youdong; Du, Yonghua; Qian, Yuhong; Liu, Guoliang; Zhao, Dan; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13824–13829; doi:10.1039/c8dt03005g

data_7047401
_publ_section_title
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 Hydrazone-based covalent organic frameworks for Lewis acid catalysis.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13824
_journal_page_last               13829
_journal_paper_doi               10.1039/c8dt03005g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C22 H18 N4 O6'
_chemical_formula_sum            'C22 H18 N4 O6'
_chemical_formula_weight         434.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2017-11-20
_audit_creation_method
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Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-11-20 deposited with the CCDC.
2018-08-31 downloaded from the CCDC.
;
_cell_angle_alpha                113.072(2)
_cell_angle_beta                 98.877(2)
_cell_angle_gamma                92.179(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8206(3)
_cell_length_b                   12.1575(5)
_cell_length_c                   12.4766(5)
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      3.92
_cell_volume                     934.89(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9500
_diffrn_measured_fraction_theta_max 0.9500
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12993
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         3.92
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.5431
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.3539
_refine_diff_density_min         -0.3290
_refine_diff_density_rms         0.0988
_refine_ls_d_res_high            0.8302
_refine_ls_d_res_low             11.2825
_refine_ls_goodness_of_fit_ref   1.0591
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0591
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0820P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1385
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                2543
_reflns_number_total             3417
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c8dt03005g2.cif
_cod_data_source_block           Sd-23-DHTH
_cod_depositor_comments          'Adding full bibliography for 7047401.cif.'
_cod_database_code               7047401
_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 O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3a), C2(H2a), C3(H3b), C4(H4a), C5(H5), C7(H7), C13(H13),
 C14(H14), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3), O4(H4), O6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'