Site effects in controlling the chemical reactivity in crystals: solid-state photochromism of N-(n-propyl)nitrospiropyrane.
Godsi, O.; Peskin, U.; Kapon, M.; Natan, E.; Eichen, Y.; Chemical communications (Cambridge, England)  (2001) 2132–2133; doi:10.1039/b102121b

data_7125472
_publ_section_title
;
 Site effects in controlling the chemical reactivity in crystals:
 solid-state photochromism of N-(n-propyl)nitrospiropyrane.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2132
_journal_page_last               2133
_journal_paper_doi               10.1039/b102121b
_journal_year                    2001
_chemical_formula_sum            'C21 H22 N2 O3'
_chemical_formula_weight         350.41
_chemical_melting_point          150.7
_chemical_name_common
;
1',3'-dihydro-1'-(n-propyl)-3',3'dimethyl-6-nitrospiro-[2H-13-benzopyran-
2,2'-(2H)-indoline]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.743(2)
_cell_angle_beta                 104.914(2)
_cell_angle_gamma                90.647(2)
_cell_formula_units_Z            4
_cell_length_a                   12.1910(5)
_cell_length_b                   12.4340(5)
_cell_length_c                   12.9160(4)
_cell_measurement_reflns_used    7753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.67
_cell_volume                     1848.09(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997).'
_computing_data_collection       'Nonius(1997). KappaCCD Server Software.'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997).'
_computing_molecular_graphics
;
Molecular Structure Corporation (1999). ORTEP. TEXRAY Structure Analysis 
Package. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.    
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6532
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.134
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       0.026(3)
_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   0.934
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         6532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3935
_reflns_number_total             6532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102121b.txt
_cod_data_source_block           spirnos
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7125472