Cu(I)Cu(II)BTC, a microporous mixed-valence MOF via reduction of HKUST-1
Ahmed, Adham; Robertson, Craig; Steiner, Alexander; Whittles, Thomas; Ho, Alexandra; Dhanak, Vidod; Zhang, Haifei; RSC Adv.  (2016) –; doi:10.1039/C5RA23754H

data_7223906
_publ_section_title
;
 Cu(I)Cu(II)BTC, a microporous mixed-valence MOF via reduction of HKUST-1
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA23754H
_journal_year                    2016
_chemical_formula_moiety
;
 C9 H5 Cu2 O7 2(H2 O)
;
_chemical_formula_sum            'C9 H9 Cu2 O9'
_chemical_formula_weight         388.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-08-21 deposited with the CCDC.
2016-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2100(5)
_cell_length_b                   19.210
_cell_length_c                   6.9158(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2552.10(10)
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \y 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            27000
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    3.373
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1626
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0500P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                1475
_reflns_number_total             1626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra23754h2.cif
_cod_data_source_block           tet_mof
_cod_original_sg_symbol_H-M      P4/nmm
_cod_original_formula_sum
;
 C9 H9 Cu2 O9 
;
_cod_database_code               7223906