Solvatochromism of pyranine-derived photoacids.
Spies, Christian; Finkler, Björn; Acar, Nursel; Jung, Gregor; Physical chemistry chemical physics : PCCP 15 (2013) 19893–19905; doi:10.1039/c3cp53082e

data_7211305
_publ_section_title
;
 Solvatochromism of pyranine-derived photoacids.
;
_journal_issue                   45
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19893
_journal_page_last               19905
_journal_paper_doi               10.1039/c3cp53082e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C26 H33 N3 O10 S3 x 3 C3 H6 O x Ca N2 O6 '
_chemical_formula_sum            'C35 H51 Ca N5 O19 S3'
_chemical_formula_weight         982.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                98.349(3)
_cell_angle_beta                 94.887(3)
_cell_angle_gamma                111.453(3)
_cell_formula_units_Z            2
_cell_length_a                   9.9974(6)
_cell_length_b                   13.0768(9)
_cell_length_c                   18.1443(12)
_cell_measurement_reflns_used    7463
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.43
_cell_measurement_theta_min      2.23
_cell_volume                     2159.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26081
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.374
_exptl_absorpt_correction_T_max  0.9530
_exptl_absorpt_correction_T_min  0.7376
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.87
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8729
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+4.1536P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                6252
_reflns_number_total             8729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp53082e.txt
_cod_data_source_block           sh3225
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2159.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211305