Construction of Cu-based MOFs with enhanced hydrogenation performance by integrating open electropositive metal sites
Zhang, Xiuling; Geng, Longlong; Zhang, Yong-Zheng; Zhang, Da-Shuai; Zhang, Ranhui; Fu, Junna; Gao, Jun; Carozza, Jesse C.; Zhou, Zheng; Han, Haixiang; CrystEngComm 21 (2019) 5382–; doi:10.1039/C9CE01136F

data_7233406
_publ_section_title
;
 Construction of Cu-based MOFs with enhanced hydrogenation performance by
 integrating open electropositive metal sites
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5382
_journal_paper_doi               10.1039/C9CE01136F
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C26 H17 Cu N3 O6, C4 H9 N O'
_chemical_formula_sum            'C30 H26 Cu N4 O7'
_chemical_formula_weight         618.09
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-02-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-28 deposited with the CCDC.    2019-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                76.988(2)
_cell_angle_beta                 72.988(2)
_cell_angle_gamma                82.528(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0881(2)
_cell_length_b                   10.2574(2)
_cell_length_c                   14.2782(3)
_cell_measurement_reflns_used    15186
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.6880
_cell_measurement_theta_min      3.3100
_cell_volume                     1373.28(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24082
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        63.677
_diffrn_reflns_theta_max         63.677
_diffrn_reflns_theta_min         3.302
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    1.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0464P)^2^+2.0825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4026
_reflns_number_total             4346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01136f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7233406--7233407.cif.'
_cod_database_code               7233406
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.953
_shelx_estimated_absorpt_t_min   0.856
_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. Restrained distances
 C30-C29
 1.51 with sigma of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C23(H23), C10(H10), C3(H3), C16(H16), C26(H26), C15(H15), C7(H7),
 C18(H18), C19(H19), C21(H21), C25(H25), C20(H20), C6(H6), C5(H5), C12(H12),
 C13(H13)
3.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_shelx_res_checksum              53493
_olex2_submission_special_instructions 'No special instructions were received'