Stereochemistry for engineering spin crossover: structures and magnetic properties of a homochiral vs. racemic [Fe(N3O2)(CN)2] complex.
Wang, Qiang; Venneri, Shari; Zarrabi, Niloofar; Wang, Hongfeng; Desplanches, Cédric; Létard, Jean-François; Seda, Takele; Pilkington, Melanie; Dalton transactions (Cambridge, England : 2003) 44 (2015) 6711–6714; doi:10.1039/c5dt00357a

data_7034399
_publ_section_title
;
 Stereochemistry for engineering spin crossover: structures and magnetic
 properties of a homochiral vs. racemic [Fe(N3O2)(CN)2] complex.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6711
_journal_page_last               6714
_journal_paper_doi               10.1039/c5dt00357a
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C29 H29 Fe N5 O2, 0.5(C4 H10 O), C2 H3 N'
_chemical_formula_sum            'C33 H37 Fe N6 O2.5'
_chemical_formula_weight         613.53
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-09-19 deposited with the CCDC.
2015-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.195(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3466(19)
_cell_length_b                   10.7143(12)
_cell_length_c                   21.144(3)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.39
_cell_volume                     3198.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36907
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    0.512
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       plate
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 3278 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.144(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     744
_refine_ls_number_reflns         12208
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+3.6858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.941
_reflns_number_gt                9109
_reflns_number_total             12208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00357a2.cif
_cod_data_source_block           qwe145dec09250K_0m
_cod_depositor_comments
'Adding full bibliography for 7034399--7034400.cif.'
_cod_database_code               7034399
_shelxl_version_number           2013-3
_shelx_res_checksum              56300