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_7111853
_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                76.6530(17)
_cell_angle_beta                 77.0659(18)
_cell_angle_gamma                85.5043(17)
_cell_formula_units_Z            1
_cell_length_a                   8.86510(19)
_cell_length_b                   9.19185(19)
_cell_length_c                   11.5192(2)
_cell_measurement_reflns_used    15913
_cell_measurement_temperature    100.01(14)
_cell_measurement_theta_max      76.5565
_cell_measurement_theta_min      4.0360
_cell_volume                     889.78(3)
_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      100.01(14)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.987
_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  0.0292
_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            21108
_diffrn_reflns_theta_full        73.495
_diffrn_reflns_theta_max         76.557
_diffrn_reflns_theta_min         4.036
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.165
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.576
_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    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3696
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.0004333
_refine_ls_shift/su_mean         0.0000235
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.33P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0735
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0735
_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                3668
_reflns_number_total             3713
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.76
_oxford_diffrn_Wilson_scale      0.03
_oxford_refine_ls_r_factor_ref   0.0287
_oxford_refine_ls_scale          6.04(10)
_oxford_reflns_number_all        3696
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            c3cc43922d.txt
_cod_data_source_block           global1
_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_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C38 H28 Fe1 N14 Se2'
_cod_database_code               7111853
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
RIDE C   (   2,X'S) H   ( 191,X'S) 
RIDE C   (   3,X'S) H   ( 201,X'S) 
RIDE C   (   4,X'S) H   ( 211,X'S) 
RIDE C   (   5,X'S) H   ( 221,X'S) 
RIDE C   (  13,X'S) H   (  21,X'S) 
RIDE C   (  15,X'S) H   (  41,X'S) 
RIDE C   (  16,X'S) H   (  51,X'S) 
RIDE C   (  19,X'S) H   ( 101,X'S) 
RIDE C   (  20,X'S) H   ( 111,X'S) 
RIDE C   (  22,X'S) H   ( 131,X'S) 
RIDE C   (  23,X'S) H   ( 141,X'S) 
RIDE C   (  24,X'S) H   ( 151,X'S) H   ( 153,X'S) H   ( 152,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                                                                             
;