A novel 3D Cu(i) coordination polymer based on Cu6Br2 and Cu2(CN)2 SBUs: in situ ligand formation and use as a naked-eye colorimetric sensor for NB and 2-NT.
Song, Jiang-Feng; Li, Yang; Zhou, Rui-Sha; Hu, Tuo-Ping; Wen, Yan-Liang; Shao, Jia; Cui, Xiao-Bing; Dalton transactions (Cambridge, England : 2003) 45 (2015) 545–551; doi:10.1039/c5dt03656a

data_7037798
_publ_section_title
;
 A novel 3D Cu(i) coordination polymer based on Cu6Br2 and Cu2(CN)2 SBUs:
 in situ ligand formation and use as a naked-eye colorimetric sensor for
 NB and 2-NT.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              545
_journal_page_last               551
_journal_paper_doi               10.1039/c5dt03656a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_sum            'Cu3 H4 O8 S'
_chemical_formula_weight         354.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2583(4)
_cell_length_b                   6.0512(3)
_cell_length_c                   12.0063(6)
_cell_measurement_temperature    293(2)
_cell_volume                     599.99(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5084
_diffrn_reflns_theta_full        33.36
_diffrn_reflns_theta_max         33.36
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    10.890
_exptl_crystal_density_diffrn    3.927
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.0082(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+0.5465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0419
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                1046
_reflns_number_total             1190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03656a1.cif
_cod_data_source_block           s
_cod_original_formula_sum        'H4 Cu3 O8 S'
_cod_database_code               7037798