A water stable microporous metal‒organic framework based on rod SBUs: synthesis, structure and adsorption properties
Yuan, Jiaqi; Mu, Li; Li, Jiantang; Zhang, Lirong; Li, Guanghua; Huo, Qisheng; Liu, Yunling; CrystEngComm 20 (2018) 2169–; doi:10.1039/C8CE00064F

data_7230304
_publ_section_title
;
 A water stable microporous metal--organic framework based on rod SBUs:
 synthesis, structure and adsorption properties
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2169
_journal_paper_doi               10.1039/C8CE00064F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C28 H34 Cu3 N6 O10'
_chemical_formula_sum            'C28 H34 Cu3 N6 O10'
_chemical_formula_weight         805.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.225(3)
_cell_length_b                   19.518(4)
_cell_length_c                   10.927(2)
_cell_measurement_reflns_used    2952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.3845
_cell_measurement_theta_min      0.27480
_cell_volume                     3241.3(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10463
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.364
_diffrn_reflns_theta_min         1.698
_exptl_absorpt_coefficient_mu    2.015
_exptl_absorpt_correction_T_max  0.3845
_exptl_absorpt_correction_T_min  0.2748
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+0.8504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2672
_reflns_number_total             2952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00064f2.cif
_cod_data_source_block           compound1
_cod_depositor_comments          'Adding full bibliography for 7230304.cif.'
_cod_database_code               7230304
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              45868