1D Mn(III) coordination polymers exhibiting chiral symmetry breaking and weak ferromagnetism.
Hara, Aoi; Kusumoto, Sotaro; Sekine, Yoshihiro; Harrowfield, Jack; Kim, Yang; Hayami, Shinya; Nakamura, Masaaki; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5428–5432; doi:10.1039/d1dt00569c

data_7707051
_publ_section_title
;
 1D Mn(III) coordination polymers exhibiting chiral symmetry breaking and
 weak ferromagnetism.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5428
_journal_page_last               5432
_journal_paper_doi               10.1039/d1dt00569c
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H17 Br Mn N3 O2'
_chemical_formula_sum            'C18 H17 Br Mn N3 O2'
_chemical_formula_weight         442.196
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_Int_Tables_number      19
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-16 deposited with the CCDC.	2021-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9237(4)
_cell_length_b                   12.7678(5)
_cell_length_c                   17.3798(10)
_cell_measurement_reflns_used    3098
_cell_measurement_temperature    223
_cell_measurement_theta_max      26.6910
_cell_measurement_theta_min      2.3460
_cell_volume                     1758.28(15)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45i (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9961
_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  95.00   0.50   30.00    --   20.00  54.00 -30.00  206
  2  \w    -74.00  53.00   0.50   30.00    --   20.00  54.00 -90.00  254
  3  \w     85.00 110.00   0.50   30.00    --   20.00  54.00 -90.00   50
  4  \w     10.00  35.00   0.50   30.00    --   20.00  54.00-150.00   50
  5  \w     75.00 100.00   0.50   30.00    --   20.00  54.00-150.00   50
  6  \w    -68.00 -38.00   0.50   30.00    --   20.00  54.00 -60.00   60
  7  \w    -67.00 -39.00   0.50   30.00    --   20.00  54.00 -30.00   56
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035721000
_diffrn_orient_matrix_UB_12      -0.0060414000
_diffrn_orient_matrix_UB_13      -0.0405210000
_diffrn_orient_matrix_UB_21      0.0042997000
_diffrn_orient_matrix_UB_22      -0.0551922000
_diffrn_orient_matrix_UB_23      0.0045474000
_diffrn_orient_matrix_UB_31      -0.0892963000
_diffrn_orient_matrix_UB_32      -0.0029373000
_diffrn_orient_matrix_UB_33      -0.0013868000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.9956
_diffrn_reflns_Laue_measured_fraction_max 0.9961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9062
_diffrn_reflns_point_group_measured_fraction_full 0.9547
_diffrn_reflns_point_group_measured_fraction_max 0.9477
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.34
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45i (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       plate
_exptl_crystal_F_000             888.907
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.7735
_refine_diff_density_min         -0.4547
_refine_diff_density_rms         0.1112
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.030(13)
_refine_ls_d_res_high            0.8004
_refine_ls_d_res_low             8.6899
_refine_ls_goodness_of_fit_ref   1.0272
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0272
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0194P)^2^+0.7660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0691
_reflns_Friedel_coverage         0.882
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              -15
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                2872
_reflns_number_total             3405
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt00569c2.cif
_cod_data_source_block           190925_Mn_Br
_cod_depositor_comments
'Adding full bibliography for 7707050--7707055.cif.'
_cod_original_sg_symbol_Hall     ' P 2ac 2ab'
_cod_database_code               7707051
_chemical_oxdiff_formula         'Mn C N O Br'
_chemical_oxdiff_usercomment     223K
_reflns_odcompleteness_completeness 99.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C12(H12), C2(H2), C17(H17), C14(H14), C15(H15), C3(H3a),
 C16(H16)
2.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c), C11(H11a,H11b,H11c)
;
_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 1.771
_oxdiff_exptl_absorpt_empirical_full_min 0.760