Dipole-Orientation-Dependent Förster Resonance Energy Transfer from Aromatic Head Groups to MnBr<sub>4</sub><sup>2-</sup> Blocks in Organic-Inorganic Hybrids.
Zhang, Shuai; Zhao, Yifei; Zhou, Yayun; Li, Man; Wang, Wei; Ming, Hong; Jing, Xiping; Ye, Shi; The journal of physical chemistry letters 12 (2021) 8692–8698; doi:10.1021/acs.jpclett.1c02686

data_8000546
_publ_section_title
;
 Dipole-Orientation-Dependent F\"orster Resonance Energy Transfer from
 Aromatic Head Groups to MnBr<sub>4</sub><sup>2-</sup> Blocks in
 Organic-Inorganic Hybrids.
;
_journal_issue                   36
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              8692
_journal_page_last               8698
_journal_paper_doi               10.1021/acs.jpclett.1c02686
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'Br4 Mn, 2(C20 H39 N2)'
_chemical_formula_sum            'C40 H78 Br4 Mn N4'
_chemical_formula_weight         989.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-07
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_cell_angle_alpha                78.4020(10)
_cell_angle_beta                 88.4100(10)
_cell_angle_gamma                76.3600(10)
_cell_formula_units_Z            4
_cell_length_a                   9.25210(10)
_cell_length_b                   17.3068(2)
_cell_length_c                   30.8717(3)
_cell_measurement_reflns_used    24270
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.4650
_cell_measurement_theta_min      2.6860
_cell_volume                     4704.80(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -44.00   5.00   0.50    0.50    --    0.00 -57.00 -60.00   98
  2  \w    -14.00  52.00   0.50    0.50    --    0.00  72.00 -60.00  132
  3  \w    -83.00 -50.00   0.50    0.50    --    0.00 -19.00 150.00   66
  4  \w     57.00  88.00   0.50    0.50    --    0.00  72.00 -60.00   62
  5  \w    -83.00  12.00   0.50    0.50    --    0.00 -72.00  90.00  190
  6  \w     -7.00  20.00   0.50    0.50    --    5.00  72.00 150.00   54
  7  \w     21.00  93.00   0.50    0.50    --    5.00  72.00 150.00  144
  8  \w   -112.00 -11.00   0.50    0.50    --  -98.80  19.00 120.00  202
  9  \w    -73.00 -47.00   0.50    0.50    --  -98.80  72.00 -60.00   52
 10  \w   -113.00 -14.00   0.50    0.50    --  -98.80  72.00-150.00  198
 11  \w   -112.00 -33.00   0.50    0.50    --  -98.80  72.00 -90.00  158
 12  \w   -113.00 -69.00   0.50    0.50    --  -98.80  72.00  90.00   88
 13  \w    -79.00 -10.00   0.50    0.50    --  -98.80  57.00-150.00  138
 14  \w   -105.00 -51.00   0.50    0.50    --  -98.80  72.00-120.00  108
 15  \w   -103.00 -77.00   0.50    0.50    --  -98.80  72.00 120.00   52
 16  \w    -93.00 -68.00   0.50    0.50    --  -98.80  72.00-180.00   50
 17  \w   -111.00 -39.00   0.50    0.50    --  -98.80  72.00 -30.00  144
 18  \w   -110.00 -16.00   0.50    0.50    --  -98.80  19.00  30.00  188
 19  \w   -112.00  -9.00   0.50    0.50    --  -98.80  57.00 150.00  206
 20  \w   -112.00 -20.00   0.50    0.50    --  -98.80  72.00  30.00  184
 21  \w   -109.00 -63.00   0.50    0.50    --  -98.80  72.00  60.00   92
 22  \w   -166.00-118.00   0.50    0.50    --  -98.80 -37.00-120.00   96
 23  \w   -101.00 -34.00   0.50    0.50    --  -98.80  72.00 150.00  134
 24  \w   -178.00 -12.00   0.50    0.50    --  -98.80   0.00-120.00  332
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0348507000
_diffrn_orient_matrix_UB_12      -0.0764417000
_diffrn_orient_matrix_UB_13      -0.0203993000
_diffrn_orient_matrix_UB_21      -0.0009927000
_diffrn_orient_matrix_UB_22      -0.0533835000
_diffrn_orient_matrix_UB_23      0.0463558000
_diffrn_orient_matrix_UB_31      -0.1677951000
_diffrn_orient_matrix_UB_32      0.0068906000
_diffrn_orient_matrix_UB_33      -0.0055863000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            49805
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.948
_diffrn_reflns_theta_min         2.682
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.473
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     891
_refine_ls_number_reflns         18155
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+0.1563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16162
_reflns_number_total             18155
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c02686_si_002.cif
_cod_data_source_block           46
_cod_database_code               8000546
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.564
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
  C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,
 H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B),
 C50(H50A,H50B), C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C56(H56A,H56B),
  C57(H57A,H57B), C58(H58A,H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B),
 C67(H67A,H67B), C68(H68A,H68B), C70(H70A,H70B), C73(H73A,H73B), C77(H77A,H77B),
  C78(H78A,H78B), C80(H80A,H80B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C7(H7), C10(H10), C12(H12), C20(H20), C24(H24), C28(H28), C30(H30),
 C40(H40), C52(H52), C55(H55), C69(H69)
2.c Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C66(H66A,H66B,H66C), C71(H71A,H71B,H71C), C72(H72A,H72B,
 H72C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C79(H79A,
 H79B,H79C)
;
_shelx_res_checksum              63702
_shelx_hkl_checksum              12219
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.984
_oxdiff_exptl_absorpt_empirical_full_min 0.288