Cu(I)-MOF: naked-eye colorimetric sensor for humidity and formaldehyde in single-crystal-to-single-crystal fashion
Yang Yu; Xiao-Meng Zhang; Jian-Ping Ma; Qi-Kui Liu; Peng Wang; Yu-Bin Dong; Chem.Commun. 50 (2014) 1444–; doi:10.1039/c3cc47723a

data_7111837
_publ_section_title
;
 Cu(I)-MOF: naked-eye colorimetric sensor for humidity and formaldehyde in
 single-crystal-to-single-crystal fashion
;
_journal_name_full               Chem.Commun.
_journal_page_first              1444
_journal_paper_doi               10.1039/c3cc47723a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C48 H38 Cu2 I2 N8 O3'
_chemical_formula_weight         1155.74
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 111.635(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.407(13)
_cell_length_b                   10.549(5)
_cell_length_c                   18.435(9)
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.847
_cell_measurement_theta_min      2.239
_cell_volume                     4774(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12229
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plan
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0709P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                2706
_reflns_number_total             4425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47723a.txt
_cod_data_source_block           130827bm
_cod_original_cell_volume        4773(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7111837