Hysteretic spin crossover in iron(II) complexes of a new pyridine-triazole-pyrazine ligand is tuned by choice of NCE co-ligand
Ross W. Hogue; Reece G. Miller; Nicholas G. White; Humphrey L. C. Feltham; Guy N. L. Jameson; Sally Brooker; Chem.Commun. 50 (2014) 1435–; doi:10.1039/c3cc43922d

data_7111854
_publ_section_title
;
 Hysteretic spin crossover in iron(II) complexes of a new
 pyridine-triazole-pyrazine ligand is tuned by choice of NCE co-ligand
;
_journal_coden_Cambridge         182
_journal_name_full               Chem.Commun.
_journal_page_first              1435
_journal_paper_doi               10.1039/c3cc43922d
_journal_volume                  50
_journal_year                    2014
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C38 H28 Fe1 N14 Se2'
_chemical_formula_sum            'C38 H28 Fe N14 Se2'
_chemical_formula_weight         894.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_cell_angle_alpha                76.218(5)
_cell_angle_beta                 77.043(4)
_cell_angle_gamma                84.919(4)
_cell_formula_units_Z            1
_cell_length_a                   8.9760(3)
_cell_length_b                   9.2721(6)
_cell_length_c                   11.5674(7)
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    260.01(10)
_cell_measurement_theta_max      76.5304
_cell_measurement_theta_min      4.0247
_cell_volume                     910.56(9)
_computing_cell_refinement       'CrysAlisPro (Agilent, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent, 2011)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      260.01(10)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7500
_diffrn_reflns_theta_full        74.338
_diffrn_reflns_theta_max         76.531
_diffrn_reflns_theta_min         4.025
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.024
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.0003529
_refine_ls_shift/su_mean         0.0000137
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.65P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1012
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1012
_reflns_limit_h_max              11
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3529
_reflns_number_total             3730
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.46
_oxford_diffrn_Wilson_scale      0.03
_oxford_refine_ls_r_factor_ref   0.0389
_oxford_refine_ls_scale          6.30(15)
_oxford_reflns_number_all        3715
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c3cc43922d.txt
_cod_data_source_block           global2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        910.57(9)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C38 H28 Fe1 N14 Se2'
_cod_database_code               7111854
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (  13,X'S) H   ( 171,X'S) 
RIDE C   (  15,X'S) H   ( 191,X'S) 
RIDE C   (  16,X'S) H   ( 201,X'S) 
RIDE C   (  19,X'S) H   ( 271,X'S) 
RIDE C   (  20,X'S) H   ( 261,X'S) 
RIDE C   (  22,X'S) H   ( 241,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 282,X'S) H   ( 281,X'S) H   ( 283,X'S) 
RIDE C   (   2,X'S) H   (  21,X'S) 
RIDE C   (   3,X'S) H   (  31,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;