Polymorphism and spin crossover in mononuclear Fe(II) species containing new dipyridylamino-substituted s-triazine ligands.
Ross, Tamsyn M.; Moubaraki, Boujemaa; Neville, Suzanne M.; Batten, Stuart R.; Murray, Keith S.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1512–1523; doi:10.1039/c1dt11597a

data_7017882
_publ_section_title
;
 Polymorphism and spin crossover in mononuclear Fe(II) species containing
 new dipyridylamino-substituted s-triazine ligands.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1512
_journal_page_last               1523
_journal_paper_doi               10.1039/c1dt11597a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         '(C76 H56 Fe N18 S2), 4(C H2 Cl2)'
_chemical_formula_sum            'C80 H64 Cl8 Fe N18 S2'
_chemical_formula_weight         1681.06
_chemical_name_common            trans-[Fe(II)(NCS)2(DDT)2].4CH2Cl2
_chemical_name_systematic
;
trans-[Fe(II)(NCS)2(DDT)2].4CH2Cl2
;
_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                82.031(3)
_cell_angle_beta                 85.455(3)
_cell_angle_gamma                72.293(4)
_cell_formula_units_Z            1
_cell_length_a                   9.4833(6)
_cell_length_b                   11.3020(6)
_cell_length_c                   18.8225(11)
_cell_measurement_reflns_used    22155
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.08
_cell_volume                     1901.8(2)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_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, 1990)'
_diffrn_ambient_temperature      123(1)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0842
_diffrn_reflns_av_sigmaI/netI    0.1227
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22155
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.8420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.368
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_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1233
_reflns_number_gt                4916
_reflns_number_total             8626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11597a.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1901.80(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017882