A mixed-valent CuI/CuII metal‒organic framework with selective chemical sensing properties
Jiao, Chengli; Jiang, Xia; Chu, Hailiang; Jiang, Heqing; Sun, Lixian; CrystEngComm 18 (2016) 8683–; doi:10.1039/C6CE01827K

data_7226869
_publ_section_title
;
 A mixed-valent CuI/CuII metal--organic framework with selective chemical
 sensing properties
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              8683
_journal_paper_doi               10.1039/C6CE01827K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C90 H86 Cu9 N14 O32'
_chemical_formula_weight         2447.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                98.559(4)
_cell_angle_beta                 106.580(4)
_cell_angle_gamma                104.976(4)
_cell_formula_units_Z            1
_cell_length_a                   10.6087(4)
_cell_length_b                   14.7780(7)
_cell_length_c                   15.9432(8)
_cell_measurement_reflns_used    8120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.0541
_cell_measurement_theta_min      2.9769
_cell_volume                     2246.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23688
_diffrn_reflns_theta_full        67.04
_diffrn_reflns_theta_max         67.04
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.095
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.7077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellowgreen
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1241
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.642
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0982P)^2^+3.0180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1626
_reflns_number_gt                6542
_reflns_number_total             7878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01827k2.cif
_cod_data_source_block           cudb4_5
_cod_depositor_comments          'Adding full bibliography for 7226869.cif.'
_cod_original_cell_volume        2246.37(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226869