Acidochromic spiropyran–merocyanine stabilisation in the solid state
Seiler, Vanessa Kristina; Callebaut, Kevin; Robeyns, Koen; Tumanov, Nikolay; Wouters, Johan; Champagne, Benoît; Leyssens, Tom; CrystEngComm 20 (2018) 3318–; doi:10.1039/C8CE00291F

data_7230430
_publ_section_title
;
 Acidochromic spiropyran--merocyanine stabilisation in the solid state
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              3318
_journal_paper_doi               10.1039/C8CE00291F
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C23 H22 N O 1+, Cl 1-'
_chemical_formula_sum            'C23 H22 Cl N O'
_chemical_formula_weight         363.86
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
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_atom_sites_solution_secondary   dual
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_audit_update_record
;
2018-02-15 deposited with the CCDC.
2018-04-06 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
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;
Oxford Diffraction Xcalibur, Ruby, Gemini ultra
;
_diffrn_measurement_method       '\w scans'
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.299
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'Re-crystallisation from solvent: Dichlormethane'
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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^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4655
_reflns_number_total             6241
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           nt0141_Vanessa_KC-SPB_HCl_DCM11_300
_cod_depositor_comments
'Adding full bibliography for 7230424--7230439.cif.'
_cod_database_code               7230430
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.866
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_shelx_res_checksum              49601