Raman Detected Sensing of Volatile Organic Compounds by Vapochromic Cu[AuX2(CN)2]2 (X = Cl, Br) Coordination Polymer Materials
Ovens, Jeffrey S.; Leznoff, Daniel B.; Chemistry of Materials 27 (2015) 1465–; doi:10.1021/cm502998w

data_4003421
_publ_section_title
;
 Raman Detected Sensing of Volatile Organic Compounds by Vapochromic
 Cu[AuX2(CN)2]2 (X = Cl, Br) Coordination Polymer Materials
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1465
_journal_paper_doi               10.1021/cm502998w
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C16 H28 Au2 Br4 Cu N8 O4'
_chemical_formula_weight         1173.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90.153(2)
_cell_angle_beta                 92.457(2)
_cell_angle_gamma                92.4630(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3765(2)
_cell_length_b                   8.4243(2)
_cell_length_c                   10.8307(3)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.27
_cell_measurement_theta_min      3.06
_cell_volume                     762.86(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
; 
Bruker Intrinsic Phasing (Sheldrick, 2012) 
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II DUO CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16849
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.337
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    15.556
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5084
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    2.555
_exptl_crystal_description       block
_exptl_crystal_F_000             539
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.067
_refine_diff_density_max         2.792
_refine_diff_density_min         -1.780
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         6359
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+0.7763P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                5336
_reflns_number_total             6359
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm502998w_si_002.cif
_cod_data_source_block           Cu_DMF_Au3Br
_cod_database_code               4003421
_shelxl_version_number           2013-2
_shelx_res_checksum              24554