How an Eight-Membered Ring Alters the Rhodamine Chromophore.
Poronik, Yevgen M.; Ambicki, Filip; Tseng, Sheng-Ming; Chou, Pi-Tai; Deperasińska, Irena; Gryko, Daniel T.; The Journal of organic chemistry 85 (2020) 5973–5980; doi:10.1021/acs.joc.0c00414

data_4038266
_publ_section_title
;
 How an Eight-Membered Ring Alters the Rhodamine Chromophore.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              5973
_journal_page_last               5980
_journal_paper_doi               10.1021/acs.joc.0c00414
_journal_volume                  85
_journal_year                    2020
_chemical_formula_moiety
'2(C29 H35 N4 O), 2(H2 O), 2(Cl), 2(H2 O0.50), 2(H O)'
_chemical_formula_sum            'C58 H80 Cl2 N8 O7'
_chemical_formula_weight         1072.20
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
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_cell_angle_beta                 75.133(9)
_cell_angle_gamma                80.617(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5119(14)
_cell_length_b                   12.606(2)
_cell_length_c                   13.674(2)
_cell_measurement_reflns_used    3451
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.59
_cell_measurement_theta_min      3.44
_cell_volume                     1520.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41210
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_min         3.439
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.398
_exptl_absorpt_correction_T_max  0.8010
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.166
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.516
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5250
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.515
_refine_ls_R_factor_all          0.1809
_refine_ls_R_factor_gt           0.1471
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3731
_refine_ls_wR_factor_ref         0.4035
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3451
_reflns_number_total             5250
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo0c00414_si_002.cif
_cod_data_source_block           FA_34_A_0m
_cod_depositor_comments
'Adding full bibliography for 4038266--4038267.cif.'
_cod_database_code               4038266
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.801
_shelxl_version_number           2014-3
_shelx_res_checksum              62161
_shelx_hkl_checksum              34686