Five monocyclic pyridinium derivative based halo-argentate/cuprate hybrids or iodide salts: influence of composition on photochromic behaviors.
Yu, Tan-Lai; Wu, Guo-Xing; Xue, Mei; Wang, Zhong-Hui; Fu, Yun-Long; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12172–12180; doi:10.1039/c8dt02574f

data_7047239
_publ_section_title
;
 Five monocyclic pyridinium derivative based halo-argentate/cuprate
 hybrids or iodide salts: influence of composition on photochromic
 behaviors.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12172
_journal_page_last               12180
_journal_paper_doi               10.1039/c8dt02574f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         C6H7NO2,Ag4I5
_chemical_formula_sum            'C6 H6 Ag4 I5 N O2'
_chemical_formula_weight         1190.10
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_audit_update_record
;
2018-01-04 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.033(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8956(6)
_cell_length_b                   7.8377(3)
_cell_length_c                   22.4994(12)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2190
_cell_measurement_theta_min      2.7340
_cell_volume                     1916.61(16)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0710
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w 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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
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_exptl_absorpt_coefficient_mu    12.073
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    4.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.411
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       0.00088(4)
_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   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+7.1664P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                2807
_reflns_number_total             3770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02574f2.cif
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_cod_depositor_comments
'Adding full bibliography for 7047239--7047243.cif.'
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7047239