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_4003424
_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            'C12 H20 Au2 Cl4 Cu N4 O6'
_chemical_formula_weight         915.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 118.1530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.8327(4)
_cell_length_b                   13.9821(3)
_cell_length_c                   19.8634(5)
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.88
_cell_measurement_theta_min      2.33
_cell_volume                     4856.51(19)
_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 0.999
_diffrn_measured_fraction_theta_max 1.001
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.001
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34750
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.001
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.163
_exptl_absorpt_coefficient_mu    13.395
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.4872
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_description       blue
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.154
_refine_diff_density_max         1.326
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10062
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0200P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                8782
_reflns_number_total             10062
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm502998w_si_002.cif
_cod_data_source_block           Cu_diox_Au3Cl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003424
_shelxl_version_number           2013-2
_shelx_res_checksum              12468