Cu(ii)4L4 coordination-driven molecular container: a reusable visual colorimetric sensor for Ag(i) ions.
Ma, Jian-Ping; Wang, Shen-Qing; Zhao, Chao-Wei; Wang, Hai-Ying; Dong, Yu-Bin; Chemical communications (Cambridge, England) 50 (2014) 4721–4724; doi:10.1039/c4cc00118d

data_7112275
_publ_section_title
;
 Cu(ii)4L4 coordination-driven molecular container: a reusable visual
 colorimetric sensor for Ag(i) ions.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4721
_journal_page_last               4724
_journal_paper_doi               10.1039/c4cc00118d
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C48 H50 Ag2 Cu2 F6 N12 O5 Sb'
_chemical_formula_weight         1453.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 95.486(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.981(6)
_cell_length_b                   12.104(4)
_cell_length_c                   38.971(13)
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.276
_cell_measurement_theta_min      2.305
_cell_volume                     8912(5)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.2082
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            41820
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.8854
_exptl_absorpt_correction_T_min  0.7294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2876
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.657
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         14745
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.661
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                4399
_reflns_number_total             14745
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00118d2.cif
_cod_data_source_block           130314gm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7112275