Synthesis, Structures, Polymorphism, and Magnetic Properties of Transition Metal Thiocyanato Coordination Compounds
Wöhlert, Susanne; Runčevski, Tomče; Dinnebier, Robert E.; Ebbinghaus, Stefan G.; Näther, Christian; Crystal Growth & Design 14 (2014) 1902–; doi:10.1021/cg500037d

data_4510286
_publ_section_title
;
 Synthesis, Structures, Polymorphism, and Magnetic Properties of
 Transition Metal Thiocyanato Coordination Compounds
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1902
_journal_paper_doi               10.1021/cg500037d
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C30 H36 Fe N6 S2'
_chemical_formula_weight         600.62
_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                85.379(8)
_cell_angle_beta                 84.001(8)
_cell_angle_gamma                73.599(8)
_cell_formula_units_Z            4
_cell_length_a                   10.1658(8)
_cell_length_b                   17.0109(12)
_cell_length_c                   19.4946(12)
_cell_measurement_temperature    200(2)
_cell_volume                     3211.7(4)
_computing_cell_refinement       'IPDS-1 program package (STOE)'
_computing_data_collection       'IPDS-1 program package (STOE)'
_computing_data_reduction        'IPDS-1 program package (STOE)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  IPDS-1
_diffrn_measurement_method       'Phi 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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20297
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.8067
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         11011
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                7764
_reflns_number_total             11011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Compound_1-Fe_I_RM11.CIF
_cod_data_source_block           Compound_1-Fe/I_(RM11)
_cod_database_code               4510286