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_8000545
_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(C21 H38 N)'
_chemical_formula_sum            'C42 H76 Br4 Mn N2'
_chemical_formula_weight         983.62
_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.r6372)
;
_cell_angle_alpha                99.9590(10)
_cell_angle_beta                 91.4930(10)
_cell_angle_gamma                92.8240(10)
_cell_formula_units_Z            4
_cell_length_a                   9.55500(10)
_cell_length_b                   15.60960(10)
_cell_length_c                   32.3131(3)
_cell_measurement_reflns_used    20126
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.9080
_cell_measurement_theta_min      2.9280
_cell_volume                     4738.17(7)
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.956
_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     -8.00  26.00   0.50    0.50    --    0.00  37.00  90.00   68
  2  \w     41.00  88.00   0.50    0.50    --    0.00  57.00 150.00   94
  3  \w     38.00  64.00   0.50    0.50    --    0.00  37.00  90.00   52
  4  \w    -77.00 -51.00   0.50    0.50    --    0.00 -37.00 120.00   52
  5  \w    -13.00  89.00   0.50    0.50    --    0.00  57.00   0.00  204
  6  \w    -39.00  11.00   0.50    0.50    --    0.00 -37.00  90.00  100
  7  \w    -14.00  34.00   0.50    0.50    --    0.00  57.00 150.00   96
  8  \w     59.00  94.00   0.50    1.99    --    5.00  72.00-150.00   70
  9  \w     -9.00  54.00   0.50    1.99    --    5.00  72.00-150.00  126
 10  \w   -109.00 -41.00   0.50    1.99    --  -98.80  72.00  60.00  136
 11  \w    -99.00 -73.00   0.50    1.99    --  -98.80  57.00 150.00   52
 12  \w    -95.00 -67.00   0.50    1.99    --  -98.80  72.00 -30.00   56
 13  \w   -112.00 -56.00   0.50    1.99    --  -98.80  72.00-150.00  112
 14  \w   -187.00 -86.00   0.50    1.99    --  -98.80 -37.00 -90.00  202
 15  \w   -163.00 -85.00   0.50    1.99    --  -98.80 -19.00-150.00  156
 16  \w    -52.00 -25.00   0.50    1.99    --  -98.80  72.00   0.00   54
 17  \w   -100.00 -67.00   0.50    1.99    --  -98.80  72.00-180.00   66
 18  \w   -110.00 -84.00   0.50    1.99    --  -98.80  72.00   0.00   52
 19  \w   -113.00 -26.00   0.50    1.99    --  -98.80  57.00  60.00  174
 20  \w   -112.00 -30.00   0.50    1.99    --  -98.80  72.00 -90.00  164
 21  \w    -88.00 -10.00   0.50    1.99    --  -98.80  72.00  90.00  156
 22  \w   -188.00-105.00   0.50    1.99    --  -98.80 -19.00   0.00  166
 23  \w   -109.00 -38.00   0.50    1.99    --  -98.80  57.00 -90.00  142
 24  \w    -88.00 -15.00   0.50    1.99    --  -98.80  19.00-120.00  146
 25  \w   -112.00 -76.00   0.50    1.99    --  -98.80  72.00  30.00   72
 26  \w   -103.00 -78.00   0.50    1.99    --  -98.80  72.00 150.00   50
 27  \w   -181.00 -99.00   0.50    1.99    --  -98.80 -19.00 -60.00  164
 28  \w    -99.00 -26.00   0.50    1.99    --  -98.80  72.00 -60.00  146
 29  \w   -107.00 -30.00   0.50    1.99    --  -98.80  72.00 138.27  154
;
_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      0.0619715000
_diffrn_orient_matrix_UB_12      -0.0851996000
_diffrn_orient_matrix_UB_13      0.0079549000
_diffrn_orient_matrix_UB_21      -0.0056098000
_diffrn_orient_matrix_UB_22      0.0316410000
_diffrn_orient_matrix_UB_23      0.0477765000
_diffrn_orient_matrix_UB_31      -0.1490600000
_diffrn_orient_matrix_UB_32      -0.0425515000
_diffrn_orient_matrix_UB_33      -0.0003351000
_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  0.0337
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            51098
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.765
_diffrn_reflns_theta_min         2.878
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47685
_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    1.379
_exptl_crystal_description       needle
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.985
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         18314
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0434P)^2^+8.1154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15532
_reflns_number_total             18314
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c02686_si_003.cif
_cod_data_source_block           1
_cod_database_code               8000545
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 98.48
_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. Restrained distances
 Br8-Mn2
 2.5 with sigma of 0.01
 Mn2-Br8
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Mn2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C15(H15A,H15B),
 C16(H16A,H16B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B),
  C26(H26A,H26B), C27(H27A,H27B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C37(H37A,H37B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B),
  C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,
 H48B), C49(H49A,H49B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B),
 C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), 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), C66(H66A,H66B), C67(H67A,H67B),
 C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C72(H72A,H72B),
  C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,
 H77B), C78(H78A,H78B), C79(H79A,H79B), C81(H81A,H81B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13),
 C14(H14), C17(H17), C20(H20), C22(H22), C24(H24), C25(H25), C28(H28), C32(H32),
  C36(H36), C43(H43), C65(H65)
4.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C)
;
_shelx_res_checksum              27121
_shelx_hkl_checksum              80224
_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 2.292
_oxdiff_exptl_absorpt_empirical_full_min 0.556