Oxidation of photochromic spirooxazines by coinage metal cations. Part I. Reaction with AgNO3: formation and characterisation of silver particles
Uznanski, Pawel; Amiens, Catherine; Donnadieu, Bruno; Coppel, Yannick; Chaudret, Bruno; New Journal of Chemistry 25 (2001) 1486–1494; doi:10.1039/b105446p

data_7051198
_publ_section_title
;
 Oxidation of photochromic spirooxazines by coinage metal cations. Part I.
 Reaction with AgNO3: formation and characterisation of silver particles
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1486
_journal_page_last               1494
_journal_paper_doi               10.1039/b105446p
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C23 H22 N2 O2'
_chemical_formula_weight         358.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.113(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6277(16)
_cell_length_b                   8.2069(7)
_cell_length_c                   15.1464(16)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    180(2)
_cell_volume                     1855.9(4)
_computing_cell_refinement
;
Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, Germany
;
_computing_data_collection
;
Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, Germany
;
_computing_data_reduction
;
Stoe and Cie (1996) IPDS Manual. Version 2.75 Stoe and Cie, Darmstadt, Germany
;
_computing_molecular_graphics
;
Zsolnai,L.(1997). ZORTEP.Molecular Graphics Program.University of Heidelberg, 
Germany.
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C., 
Polidori, G.  & Camalli, M. (1994) SIR92 - a program for automatic solution of 
crystal structures by direct methods. J. Appl. Cryst. (27), 435.
;
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type
;
Stoe and Cie (1996) IPDS Manual. Version 2.75. Stoe and Cie, Darmstadt, 
Germany
;
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13104
_diffrn_reflns_theta_full        26.17
_diffrn_reflns_theta_max         26.17
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'orange yellow'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.176
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0533P)^2^+0.3429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                2574
_reflns_number_total             3449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105446p.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1855.9(3)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C23H22N2O2
_cod_database_code               7051198
_cell_measurement_2theta_min     4.9
_cell_measurement_2theta_max     47.8