Contrasting Photochromic and Acidochromic Behaviors of Pyridyl- and Pyrimidylethynylated Mono- and Bis-Benzopyrans.
Mukhopadhyay, Arindam; Jindal, Swati; Maka, Vijay Kumar; Moorthy, Jarugu Narasimha; ACS omega 6 (2021) 21113–21124; doi:10.1021/acsomega.1c02948

data_4519008
_publ_section_title
;
 Contrasting Photochromic and Acidochromic Behaviors of Pyridyl- and
 Pyrimidylethynylated Mono- and Bis-Benzopyrans.
;
_journal_issue                   32
_journal_name_full               'ACS omega'
_journal_page_first              21113
_journal_page_last               21124
_journal_paper_doi               10.1021/acsomega.1c02948
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C50 H32 N2 O2, 2(C H Cl3)'
_chemical_formula_sum            'C52 H34 Cl6 N2 O2'
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_audit_creation_method           SHELXL-2014/5
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_cell_angle_beta                 100.322(2)
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_cell_length_c                   14.2523(9)
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_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
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_computing_structure_solution    'SHELXL-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD detector'
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_diffrn_radiation_type           MoK\a
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_diffrn_source                   'sealed tube'
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_exptl_crystal_colour            'pale yellow'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboidal
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0713
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.9530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3993
_reflns_number_total             5303
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c02948_si_002.cif
_cod_data_source_block           Py-BBP
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4519008
_shelxl_version_number           2014/5