Fluoranthene dyes for the detection of water content in methanol
Liu, Yu-Chen; Lu, Guo-Dan; Zhou, Jia-Hui; Rong, Jie-Wei; Liu, Hui-Yan; Wang, Hai-Ying; RSC Advances 12 (2022) 7405–7412; doi:10.1039/D1RA08392A

data_7244574
_publ_section_title
;
 Fluoranthene dyes for the detection of water content in methanol
;
_journal_issue                   12
_journal_name_full               'RSC Advances'
_journal_page_first              7405
_journal_page_last               7412
_journal_paper_doi               10.1039/D1RA08392A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C44 H29 N4 O9'
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_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-25 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                85.052(2)
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_cell_angle_gamma                81.886(2)
_cell_formula_units_Z            1
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_cell_measurement_temperature    296(2)
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_cell_volume                     910.42(6)
_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-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16075
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    0.098
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             393
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0512
_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^)+(0.1174P)^2^+0.0753P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1897
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_reflns_number_gt                3097
_reflns_number_total             4594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra08392a2.cif
_cod_data_source_block           b
_cod_original_cell_volume        910.41(6)
_cod_database_code               7244574
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              19074