Towards enhancing spin states in doped arylamine compounds through extended planarity of the spin coupling moieties
Skórka, Łukasz; Mouesca, Jean-Marie; Gosk, Jacek B.; Puźniak, Roman; Pécaut, Jacques; Maurel, Vincent; Kulszewicz-Bajer, Irena; Journal of Materials Chemistry C 5 (2017) 6563–; doi:10.1039/C7TC01932G

data_7236812
_publ_section_title
;
 Towards enhancing spin states in doped arylamine compounds through
 extended planarity of the spin coupling moieties
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6563
_journal_paper_doi               10.1039/C7TC01932G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C47 H52 Br2 N2 O2'
_chemical_formula_weight         836.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-04-25 deposited with the CCDC.
2017-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.352(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.5869(9)
_cell_length_b                   11.4858(6)
_cell_length_c                   20.3691(13)
_cell_measurement_reflns_used    4336
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.8320
_cell_measurement_theta_min      2.3060
_cell_volume                     4111.1(4)
_computing_cell_refinement
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_collection
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171.37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_data_reduction
;
Agilent Technologies, (2014), CrysAlisPro Software system, 
version 1.171. 37.35, Agilent Technologies UK Ltd, Oxford, UK
;
_computing_molecular_graphics
;
Mercury 3.1 New software for searching the Cambridge Structural Database 
and visualizing crystal structures (I.J. Bruno, J.C. Cole, P.R. Edgington, 
M. Kessler, C.F. Macrae, P. McCabe, J. Pearson, R. Taylor, 
Acta Cryst., 2002, B58, 389-397)
;
_computing_publication_material
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SHELXL-2013 
(Sheldrick, Acta Cryst. A64, 112-122)
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_computing_structure_refinement
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OLEX2: a complete structure solution, refinement and analysis program 
(O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and 
H. Puschmann. J. Appl. Cryst. 2009, 42, 339-34).
;
_computing_structure_solution
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SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -47.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       25.7176    0.0000  120.0000 146

  2 omega -103.00  -35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9676 -178.0000    0.0000 68

  3 omega  -96.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9676  -57.0000  120.0000 90

  4 omega -104.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9676  178.0000 -180.0000 72

  5 omega  -48.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9676   57.0000   30.0000 27

  6 omega  -96.00  -68.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.9676  -57.0000 -120.0000 28

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.1375
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32117
_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         26.368
_diffrn_reflns_theta_min         2.001
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.994
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       needle
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          1.0718
_exptl_crystal_size_mid          0.2363
_exptl_crystal_size_min          0.0662
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
; 
 Flack x determined using 3420 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         16803
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1269
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_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^)+(0.0623P)^2^+0.8190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1851
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10920
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc01932g2.cif
_cod_data_source_block           luxxx
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7236812
_shelxl_version_number           2013-4
_shelx_res_checksum              64412
_shelx_hkl_checksum              26043