Homogeneous Alloy-like Organic Single Crystals Based on Nonplanar 8-Hydroxyquinoline Metallic Complexes: A Novel Pathway to Supramolecular Crystals with an Arbitrarily Adjustable Stoichiometric Ratio
Dai, Chenghu; Wei, Zhixian; Chen, Zhen; Yan, Xueyu; Fan, Jihui; Yang, Yiying; Pang, Zhiyong; Han, Shenghao; ACS Applied Energy Materials 1 (2018) 4367–; doi:10.1021/acsaem.8b00996

data_4515258
_publ_section_title
;
 Homogeneous Alloy-like Organic Single Crystals Based on Nonplanar
 8-Hydroxyquinoline Metallic Complexes: A Novel Pathway to Supramolecular
 Crystals with an Arbitrarily Adjustable Stoichiometric Ratio
;
_journal_issue                   8
_journal_name_full               'ACS Applied Energy Materials'
_journal_page_first              4367
_journal_paper_doi               10.1021/acsaem.8b00996
_journal_volume                  1
_journal_year                    2018
_chemical_formula_sum            'C29 H24 Al0.57 Ga0.43 N3 O4'
_chemical_formula_weight         523.95
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.204(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.115(3)
_cell_length_b                   13.164(4)
_cell_length_c                   16.625(5)
_cell_measurement_reflns_used    5472
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.348
_cell_measurement_theta_min      2.455
_cell_volume                     2426.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_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  0.0855
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17632
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  0.9232
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1087
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                2858
_reflns_number_total             4276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ae8b00996_si_002.cif
_cod_data_source_block           111
_cod_original_cell_volume        2426.1(12)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4515258