Two photochromic iodoargentate hybrids with adjustable photoresponsive mechanism.
Li, Xia; Hao, Pengfei; Shen, Junju; Fu, Yunlong; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6031–6035; doi:10.1039/c8dt00829a

data_7045965
_publ_section_title
;
 Two photochromic iodoargentate hybrids with adjustable photoresponsive
 mechanism.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6031
_journal_page_last               6035
_journal_paper_doi               10.1039/c8dt00829a
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'Ag3 I4, C15 H14 N3'
_chemical_formula_sum            'C15 H14 Ag3 I4 N3'
_chemical_formula_weight         1067.50
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.927(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.757(7)
_cell_length_b                   6.7094(17)
_cell_length_c                   13.283(3)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      3.08
_cell_volume                     2355.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36335
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    7.716
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.047
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.822
_refine_diff_density_rms         0.464
_refine_ls_extinction_coef       0.00628(13)
_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   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3129
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0832P)^2^+18.0001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                2806
_reflns_number_total             3129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00829a2.cif
_cod_data_source_block           aa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045965--7045966.cif.
;
_cod_original_cell_volume        2355.8(10)
_cod_original_sg_symbol_H-M      'C2/m  '
_cod_database_code               7045965