A metal-organic framework constructed using a flexible tripodal ligand and tetranuclear copper cluster for sensing small molecules.
Hou, Chaoyi; Bai, Yue-Ling; Bao, XiaoLi; Xu, Liangzhen; Lin, Rong-Guang; Zhu, Shourong; Fang, Jianhui; Xu, Jiaqiang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 7770–7773; doi:10.1039/c5dt00762c

data_7034675
_publ_section_title
;
 A metal-organic framework constructed using a flexible tripodal ligand
 and tetranuclear copper cluster for sensing small molecules.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7770
_journal_page_last               7773
_journal_paper_doi               10.1039/c5dt00762c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C44 H64 Cu4 N10 O31'
_chemical_formula_weight         1483.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-23 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.399(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.877(3)
_cell_length_b                   23.111(3)
_cell_length_c                   18.364(2)
_cell_measurement_reflns_used    2885
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.04
_cell_measurement_theta_min      2.41
_cell_volume                     9361(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29263
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         10755
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0749P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                6439
_reflns_number_total             10755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00762c2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7034675.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7034675