Fluoride-Triggered Ring-Opening of Photochromic Diarylpyrans into Merocyanine Dyes: Naked-Eye Sensing in Subppm Levels.
Mukhopadhyay, Arindam; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha; The Journal of organic chemistry 81 (2016) 7741–7750; doi:10.1021/acs.joc.6b01361

data_4037047
_publ_section_title
;
 Fluoride-Triggered Ring-Opening of Photochromic Diarylpyrans into
 Merocyanine Dyes: Naked-Eye Sensing in Subppm Levels.
;
_journal_issue                   17
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7741
_journal_page_last               7750
_journal_paper_doi               10.1021/acs.joc.6b01361
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C31 H30 O2 Si'
_chemical_formula_sum            'C31 H30 O2 Si'
_chemical_formula_weight         462.64
_chemical_melting_point          392.1(10)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                99.565(5)
_cell_angle_beta                 94.919(5)
_cell_angle_gamma                91.051(5)
_cell_formula_units_Z            4
_cell_length_a                   7.605(2)
_cell_length_b                   10.832(3)
_cell_length_c                   31.237(9)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2526.7(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            15608
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.485
_diffrn_reflns_theta_min         1.328
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboidal
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.003
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         11110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.1434
_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^)+(0.1464P)^2^+19.9074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3606
_refine_ls_wR_factor_ref         0.4022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7282
_reflns_number_total             11110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b01361_si_002.cif
_cod_data_source_block           NP-F1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '118-120 deg C' was changed
to '392.1(10)' -- it was converted from degrees Celsius(C) to
Kelvins(K), the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2526.6(12)
_cod_database_code               4037047
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11992
_shelx_hkl_checksum              63386