Structural characterization and photochromic behaviour of a novel compound based on a π-acidic naphthalene diimide derivative and a double hydroxide-bridged dinuclear Al^III^ aqua ion cluster
Ke, Hua; Liao, Jian-Zhen; Lu, Can-Zhong; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619009872

data_2021727
_publ_section_title
;
 Structural characterization and photochromic behaviour of a novel
 compound based on a \p-acidic naphthalene diimide derivative and a double
 hydroxide-bridged dinuclear Al^III^ aqua ion cluster
;
_journal_coeditor_code           QP3031
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619009872
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'(C18 H12 N2 O10 S2)2 [Al2 (O H )2 (H2 O1)8], 4H2 O'
_chemical_formula_moiety         '2(C18 H12 N2 O10 S2 2-), Al2 H18 O10, 4(H2 O)'
_chemical_formula_sum            'C36 H50 Al2 N4 O34 S4'
_chemical_formula_weight         1265.00
_chemical_name_systematic
;
Bis[<i>N</i>,<i>N</i>'-bis(2-sulfonatoethyl)-1,4,5,8-naphthalene diimide]
di-\m-hydroxido-bis[tetraaquaaluminium(III)] tetrahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                76.525(5)
_cell_angle_beta                 80.080(4)
_cell_angle_gamma                76.808(4)
_cell_formula_units_Z            1
_cell_length_a                   8.1442(4)
_cell_length_b                   9.2736(5)
_cell_length_c                   17.1777(10)
_cell_measurement_reflns_used    2864
_cell_measurement_temperature    100.00(19)
_cell_measurement_theta_max      76.3950
_cell_measurement_theta_min      4.9840
_cell_volume                     1218.60(12)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(19)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7812
_diffrn_reflns_theta_full        66.599
_diffrn_reflns_theta_max         66.599
_diffrn_reflns_theta_min         5.001
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.740
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4284
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0890P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1473
_reflns_number_gt                3439
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3031sup1.cif
_cod_data_source_block           I
_cod_database_code               2021727
_cod_database_fobs_code          2021727
_shelx_hkl_checksum              51454
_shelx_res_checksum              23254