Weak ferromagnetism derived from spin canting in an amido-bridged homochiral Mn(iii) 1-D coordination polymer.
Kusumoto, Sotaro; Koga, Atsushi; Kobayashi, Fumiya; Ohtani, Ryo; Kim, Yang; Lindoy, Leonard F.; Hayami, Shinya; Nakamura, Masaaki; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8617–8622; doi:10.1039/c9dt00593e

data_7049470
_publ_section_title
;
 Weak ferromagnetism derived from spin canting in an amido-bridged
 homochiral Mn(iii) 1-D coordination polymer.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8617
_journal_page_last               8622
_journal_paper_doi               10.1039/c9dt00593e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C18 H18 Mn N3 O2'
_chemical_formula_sum            'C18 H18 Mn N3 O2'
_chemical_formula_weight         363.29
_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_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-20 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8586(11)
_cell_length_b                   11.9567(13)
_cell_length_c                   16.759(3)
_cell_measurement_reflns_used    1333
_cell_measurement_temperature    123
_cell_measurement_theta_max      22.7950
_cell_measurement_theta_min      2.1280
_cell_volume                     1574.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_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      123
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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      6.00  43.00   0.50   70.00    --   20.00  54.00  -8.00   74
  2  \w    -68.00 -42.00   0.50   70.00    --   20.00  54.00  -8.00   52
  3  \w    -74.00 -11.00   0.50   70.00    --   20.00  54.00 112.00  126
  4  \w    -74.00 108.00   0.50   70.00    --   20.00  54.00 -90.00  364
  5  \w    -70.00 -45.00   0.50   70.00    --   20.00  54.00 -60.00   50
  6  \w     -9.00  17.00   0.50   70.00    --   20.00  54.00 -60.00   52
  7  \w     82.00 107.00   0.50   70.00    --   20.00  54.00 -60.00   50
  8  \w    -35.00   3.00   0.50   70.00    --   20.00  54.00 -30.00   76
  9  \w     45.00  70.00   0.50   70.00    --   20.00  54.00  -8.00   50
;
_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      -0.0110571000
_diffrn_orient_matrix_UB_12      0.0441985000
_diffrn_orient_matrix_UB_13      0.0277666000
_diffrn_orient_matrix_UB_21      -0.0722041000
_diffrn_orient_matrix_UB_22      0.0186964000
_diffrn_orient_matrix_UB_23      -0.0215728000
_diffrn_orient_matrix_UB_31      -0.0529228000
_diffrn_orient_matrix_UB_32      -0.0348961000
_diffrn_orient_matrix_UB_33      0.0235841000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.1221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10267
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.729
_diffrn_reflns_theta_min         2.431
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brownish black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 723 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0437P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    0.947
_reflns_Friedel_fraction_max     0.925
_reflns_number_gt                2353
_reflns_number_total             3215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00593e2.cif
_cod_data_source_block           171023_mnlb(2)
_cod_depositor_comments
'Adding full bibliography for 7049470--7049471.cif.'
_cod_original_cell_volume        1574.8(4)
_cod_database_code               7049470
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C18MnN3O2
_chemical_oxdiff_usercomment     123K
_shelx_estimated_absorpt_t_max   0.992
_shelx_estimated_absorpt_t_min   0.919
_diffrn_oxdiff_ac4_digest_frames
;
011428b7788495cb9483c67be6b80e0231008945b47
;
_diffrn_oxdiff_ac4_digest_hkl
;
011de4e9438833847e801bf4a18475861a0a5c
;
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.67
_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:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C5(H5), C17(H17), C12(H12), C2(H2), C14(H14), C4(H4), C16(H16),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_shelx_res_checksum              69841
_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 1.111
_oxdiff_exptl_absorpt_empirical_full_min 0.932