From supramolecular to solid state chemistry: crystal engineering of luminescent materials by trapping molecular clusters in an aluminium-based host matrix
Falaise, Clément; Ivanov, Anton A.; Molard, Yann; Amela Cortes, Maria; Shestopalov, Michael A.; Haouas, Mohamed; Cadot, Emmanuel; Cordier, Stéphane; Materials Horizons 7 (2020) 2399–2406; doi:10.1039/D0MH00637H

data_1558405
_publ_section_title
;
 From supramolecular to solid state chemistry: crystal engineering of
 luminescent materials by trapping molecular clusters in an
 aluminium-based host matrix
;
_journal_issue                   9
_journal_name_full               'Materials Horizons'
_journal_page_first              2399
_journal_page_last               2406
_journal_paper_doi               10.1039/D0MH00637H
_journal_volume                  7
_journal_year                    2020
_chemical_formula_moiety
'Br8 Cl6 Mo6, Al13 O40, 4(Cl), 2(C48 H56 O40)'
_chemical_formula_sum            'C96 H112 Al13 Br8 Cl10 Mo6 O120'
_chemical_formula_weight         5106.01
_space_group_crystal_system      hexagonal
_space_group_IT_number           180
_space_group_name_Hall           'P 62 2 (0 0 4)'
_space_group_name_H-M_alt        'P 62 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.805(2)
_cell_length_b                   19.805
_cell_length_c                   57.843(7)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.40
_cell_volume                     19649(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'bruker D8 Advance'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            190540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.949
_exptl_absorpt_coefficient_mu    1.723
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             7557
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.825
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.26(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         15048
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0920
_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^)+(0.1640P)^2^+134.1367P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.2923
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10066
_reflns_number_total             15048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0mh00637h2.cif
_cod_data_source_block           job_sq
_cod_depositor_comments
;Adding full bibliography for 1558402--1558407.cif.

 Adding full bibliography for 1558402--1558407.cif.
;
_cod_original_cell_volume        19649(5)
_cod_original_sg_symbol_Hall     'P 62 2c (0 0 1)'
_cod_database_code               1558405
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.782
_shelx_estimated_absorpt_t_min   0.724
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.74(2)
 0.26(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 O16A-C17A
 1.45 with sigma of 0.004
 C24A-C17A
 1.45 with sigma of 0.004
 C2A-C3A
 1.45 with sigma of 0.004
 C4A-C3A
 1.45 with sigma of 0.004
 C24A-O16A
 2.4 with sigma of 0.004
4. Uiso/Uaniso restraints and constraints
Uanis(O16A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C5A) = Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C6A) = Uanis(C7A) =
Uanis(C4A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A) = Uanis(C12A)
= Uanis(C13A) = Uanis(C14A) = Uanis(C18A) = Uanis(C20A) = Uanis(C19A) =
Uanis(C15A) = Uanis(C16A) = Uanis(C21A) = Uanis(C22A) = Uanis(C23A) =
Uanis(C24A) = Uanis(C17A)
Uanis(O16A) = Uanis(O17A) = Uanis(O13A) = Uanis(O10A) = Uanis(O5A) = Uanis(O2A)
= Uanis(O1A) = Uanis(O3A) = Uanis(O4A) = Uanis(O6A) = Uanis(O7A) = Uanis(O8A) =
Uanis(O11A) = Uanis(O14A) = Uanis(O15A) = Uanis(O18A) = Uanis(O19A) =
Uanis(O20A) = Uanis(O12A) = Uanis(O9A)
5.a Ternary CH refined with riding coordinates:
 C15A(H15A), C19A(H19A), C22A(H22A), C16A(H16A), C5A(H5A), C2A(H2A),
 C24A(H24A), C12A(H12A), C9A(H9A), C6A(H6A), C11A(H11A), C4A(H4A), C1A(H1A),
 C23A(H23A), C14A(H14A), C21A(H21A), C8A(H8A), C10A(H10A), C3A(H3A), C18A(H18A)
5.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C13A(H13A,H13B), C20A(H20A,H20B), C17A(H17A,H17B)
;
_olex2_submission_special_instructions 'No special instructions were received'