Spin crossover in polymeric and heterometallic Fe(II) species containing polytopic dipyridylamino-substituted-triazine ligands.
Ross, Tamsyn M.; Moubaraki, Boujemaa; Batten, Stuart R.; Murray, Keith S.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 2571–2581; doi:10.1039/c1dt10818b

data_7018086
_publ_section_title
;
 Spin crossover in polymeric and heterometallic Fe(II) species containing
 polytopic dipyridylamino-substituted-triazine ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2571
_journal_page_last               2581
_journal_paper_doi               10.1039/c1dt10818b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '(C70 H72 Fe2 N24 O8 S4)'
_chemical_formula_sum            'C70 H72 Fe2 N24 O8 S4'
_chemical_formula_weight         1617.46
_chemical_name_common            cis-((Fe(ii))2(NCS)4(DCrCr5)2)
_chemical_name_systematic
;
cis-[(Fe(II))2(NCS)4(DCrCr5)2]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.52(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.830(10)
_cell_length_b                   14.780(10)
_cell_length_c                   16.483(8)
_cell_measurement_reflns_used    54682
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.75
_cell_measurement_theta_min      1.78
_cell_volume                     3602(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'Australian Synchrotron MX2'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1964
_diffrn_reflns_av_sigmaI/netI    0.1123
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54682
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.75
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9970
_exptl_absorpt_correction_T_min  0.9941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   XDS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate '
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.099
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8046
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.1102
_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^)+(0.1848P)^2^+6.4801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2933
_refine_ls_wR_factor_ref         0.3425
_reflns_number_gt                4243
_reflns_number_total             8046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10818b.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7018086