Enhanced stability and complex phase behaviour of organic–inorganic green-emitting ionic manganese halides
Adranno, Brando; Paterlini, Veronica; Smetana, Volodymyr; Bousrez, Guillaume; Ovchinnikov, Alexander; Mudring, Anja-Verena; Dalton Transactions  (2023) –; doi:10.1039/D2DT03817J

data_7712883
_publ_section_title
;
 Enhanced stability and complex phase behaviour of organic--inorganic
 green-emitting ionic manganese halides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03817J
_journal_year                    2023
_chemical_formula_moiety         'Br4 Mn, 2(C16 H36 P)'
_chemical_formula_sum            'C32 H72 Br4 Mn P2'
_chemical_formula_weight         893.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.394(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1007(19)
_cell_length_b                   16.2849(18)
_cell_length_c                   17.357(2)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.35
_cell_volume                     4252.1(8)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_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  0.1576
_diffrn_reflns_av_unetI/netI     0.1078
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            57042
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.422
_diffrn_reflns_theta_min         2.348
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.163
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1311 before and 0.0870 after correction. The Ratio of minimum to maximum transmission is 0.4649. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'dull yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         8654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0509P)^2^+9.7894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4988
_reflns_number_total             8654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03817j2.cif
_cod_data_source_block           p4444mnbr4_100k_0m
_cod_original_cell_volume        4252.2(8)
_cod_database_code               7712883
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.681
_shelx_estimated_absorpt_t_min   0.287
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B), C1(H1A,H1B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B), C15(H15A,H15B), C14(H14A,H14B), C13(H13A,H13B), C5(H5A,H5B), C6(H6A,
 H6B), C7(H7A,H7B), C19(H19A,H19B), C18(H18A,H18B), C17(H17A,H17B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C23(H23A,H23B), C22(H22A,H22B),
 C21(H21A,H21B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C8(H8A,H8B,H8C),
 C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C24(H24A,H24B,H24C), C32(H32A,H32B,
 H32C)
;
_shelx_res_checksum              71073
_olex2_submission_special_instructions 'No special instructions were received'