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_7049471
_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                   7.8555(9)
_cell_length_b                   11.9365(12)
_cell_length_c                   16.7493(14)
_cell_measurement_reflns_used    6691
_cell_measurement_temperature    123
_cell_measurement_theta_max      30.2600
_cell_measurement_theta_min      2.0890
_cell_volume                     1570.5(3)
_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    -34.00  38.50   0.50   23.81    --   20.00  54.00  30.00  145
  2  \w    -65.00 -25.50   0.50   23.81    --   20.00  54.00-150.00   79
  3  \w     28.00  59.50   0.50   23.81    --   20.00  54.00-150.00   63
  4  \w    -15.00  30.50   0.50   23.81    --   20.00  54.00  60.00   91
  5  \w     33.00  57.50   0.50   23.81    --   20.00  54.00  60.00   49
  6  \w    -74.00 102.50   0.50   23.81    --   20.00  54.00 120.00  353
  7  \w    -38.00  91.50   0.50   23.81    --   20.00  54.00 -90.00  259
  8  \w    -73.00 -48.50   0.50   23.81    --   20.00  54.00 -60.00   49
  9  \w    -44.00 -19.50   0.50   23.81    --   20.00  54.00 -60.00   49
 10  \w    -74.00 -49.50   0.50   23.81    --   20.00  54.00  30.00   49
;
_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      0.0210430000
_diffrn_orient_matrix_UB_12      -0.0455601000
_diffrn_orient_matrix_UB_13      -0.0252525000
_diffrn_orient_matrix_UB_21      -0.0402498000
_diffrn_orient_matrix_UB_22      0.0273938000
_diffrn_orient_matrix_UB_23      -0.0324887000
_diffrn_orient_matrix_UB_31      0.0781366000
_diffrn_orient_matrix_UB_32      0.0264747000
_diffrn_orient_matrix_UB_33      -0.0099654000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0404
_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       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13520
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.358
_diffrn_reflns_theta_min         2.432
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94774
_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    1.536
_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         0.235
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 1182 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0278
_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^)+(0.0263P)^2^+0.3425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0623
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2998
_reflns_number_total             3210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00593e2.cif
_cod_data_source_block           170629_mnlb
_cod_depositor_comments
'Adding full bibliography for 7049470--7049471.cif.'
_cod_database_code               7049471
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C18N3O2Mn1
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.919
_diffrn_oxdiff_ac4_digest_frames
;
01f17599dc7f75ddd07f1af40f684823f5011865dc1
;
_diffrn_oxdiff_ac4_digest_hkl
;
01565259e253c14cffcfe6c046ee771a5632cf
;
_reflns_odcompleteness_completeness 99.89
_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
 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), C2(H2), C17(H17), C4(H4), C12(H12), C5(H5), C16(H16), C14(H14),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              64139
_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 1.066
_oxdiff_exptl_absorpt_empirical_full_min 0.946