Influence of supramolecular bonding contacts on the spin crossover behaviour of iron(II) complexes from 2,2'-dipyridylamino/s-triazine ligands.
Wannarit, Nanthawat; Roubeau, Olivier; Youngme, Sujittra; Teat, Simon J.; Gamez, Patrick; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7120–7130; doi:10.1039/c3dt50326g

data_7022934
_publ_section_title
;
 Influence of supramolecular bonding contacts on the spin crossover
 behaviour of iron(II) complexes from 2,2'-dipyridylamino/s-triazine
 ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7120
_journal_page_last               7130
_journal_paper_doi               10.1039/c3dt50326g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C52 H36 Fe N14 O4 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C54 H40 Cl4 Fe N14 O4 S2'
_chemical_formula_weight         1210.77
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.375(2)
_cell_angle_beta                 79.889(2)
_cell_angle_gamma                69.869(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2386(8)
_cell_length_b                   10.9671(8)
_cell_length_c                   13.2109(10)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      33.60
_cell_measurement_theta_min      3.33
_cell_volume                     1370.84(18)
_computing_cell_refinement       'Bruker SAINT v7.68a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.68a'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39494
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         33.62
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.239
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8326
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1208P)^2^+0.5153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1984
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                6844
_reflns_number_total             8326
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50326g.txt
_cod_data_source_block           14ch2cl2240ka
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022934