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_7047241
_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         'I, C6 H7 N2 O'
_chemical_formula_sum            'C6 H7 I N2 O'
_chemical_formula_weight         250.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-06
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_audit_update_record
;
2018-06-05 deposited with the CCDC.
2018-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.988(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0161(3)
_cell_length_b                   23.0293(10)
_cell_length_c                   7.3561(4)
_cell_measurement_reflns_used    1331
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.4940
_cell_measurement_theta_min      3.8260
_cell_volume                     812.68(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega   14.00   92.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5985   77.0000   90.0000 78

  2 omega   38.00   82.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000   60.0000 44

  3 omega   67.00   97.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 30

  4 omega   78.00  118.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 40

  5 omega   72.00   97.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 25

  6 omega   84.00  116.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 32

  7 omega   50.00   89.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 39

  8 omega   52.00   84.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 32

  9 omega   40.00   76.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -120.0000 36

 10 omega   42.00   90.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 48

 11 omega   51.00   77.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   30.0000 26

 12 omega   40.00  113.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   90.0000 73

 13 omega   42.00   82.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 40

 14 omega   28.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5985 -125.0000    0.0000 62

 15 omega   54.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5985 -125.0000 -120.0000 34

 16 omega   40.00   74.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 34

 17 omega   94.00  120.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 26

 18 omega  131.00  157.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 26

 19 omega  146.00  177.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 31

 20 omega   87.00  112.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 25

 21 omega   27.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5985   57.0000 -180.0000 30

 22 omega  -10.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5985  -77.0000 -120.0000 36

 23 omega   -4.00   22.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5985  -99.0000   60.0000 26

 24 omega  119.00  145.00   1.0000    1.4800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  150.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0025815000
_diffrn_orient_matrix_UB_12      -0.0472172000
_diffrn_orient_matrix_UB_13      0.1489647000
_diffrn_orient_matrix_UB_21      0.2816263000
_diffrn_orient_matrix_UB_22      0.0230754000
_diffrn_orient_matrix_UB_23      0.1259247000
_diffrn_orient_matrix_UB_31      -0.1538712000
_diffrn_orient_matrix_UB_32      0.0414107000
_diffrn_orient_matrix_UB_33      0.0996744000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            3557
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.292
_diffrn_reflns_theta_min         3.839
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    30.464
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
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,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.521
_refine_diff_density_min         -2.533
_refine_diff_density_rms         0.434
_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     43
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1573P)^2^+1.0558P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1358
_reflns_number_total             1595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02574f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7047239--7047243.cif.'
_cod_database_code               7047241
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O I'
_reflns_odcompleteness_completeness 95.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Rigid bond restraints
 I1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
I1: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O1) = Uanis(C6) = Uanis(N2) = Uanis(C5) = Uanis(C4) = Uanis(C2) =
Uanis(N1) = Uanis(C1) = Uanis(C3)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C4(H4), C2(H2), C1(H1A)
4.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
;
_shelx_res_checksum              72158
_olex2_submission_special_instructions 'No special instructions were received'