Tris(1,10-phenanthroline-<i>N</i>,<i>N</i>')iron(II) dithiocyanate trihydrate
Hoshina, Gakuse; Ohba, Shigeru; Tsuchiya, Naoko; Isobe, Tetsuhiko; Senna, Mamoru; Acta Crystallographica Section C 56 (2000) e191–e192; doi:10.1107/S0108270100005539

data_2010954
_publ_section_title
;
 Tris(1,10-phenanthroline-<i>N</i>,<i>N</i>')iron(II) dithiocyanate
 trihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e191
_journal_page_last               e192
_journal_paper_doi               10.1107/S0108270100005539
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe (C12 H8 N2)3] (N C S)2, 3H~2~O'
_chemical_formula_moiety         'C38 H30 Fe N8 O3 S2'
_chemical_formula_sum            'C38 H30 Fe N8 O3 S2'
_chemical_formula_weight         766.67
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.19(2)
_cell_angle_beta                 109.530(10)
_cell_angle_gamma                111.55(2)
_cell_formula_units_Z            2
_cell_length_a                   12.083(3)
_cell_length_b                   14.234(4)
_cell_length_c                   12.050(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1778.7(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1999)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .007
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10804
_diffrn_reflns_theta_max         30.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .591
_exptl_absorpt_correction_T_max  .744
_exptl_absorpt_correction_T_min  .658
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .5
_exptl_crystal_size_min          .5
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8387
_refine_ls_R_factor_gt           .062
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1141P)^2^+1.4911P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .201
_reflns_number_gt                8387
_reflns_number_total             10354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0272.cif
_cod_data_source_block           I
_cod_database_code               2010954