Aqua[<i>N</i>,<i>N</i>'-bis(2-oxidophenylmethyleneimino)-1,3-diaminopropane](thiocyanato)iron(III)
You, Zhong-Lu; Zhu, Hai-Liang; Liu, Wei-Sheng; Acta Crystallographica Section E 60 (2004) m794–m796; doi:10.1107/S1600536804011407

data_2203731
_publ_section_title
Aqua[<i>N</i>,<i>N</i>'-bis(2-oxidophenylmethyleneimino)-1,3-diaminopropane](thiocyanato)iron(III)
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m794
_journal_page_last               m796
_journal_paper_doi               10.1107/S1600536804011407
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Fe (C17 H16 N2 O2) (N C S) (H2 O)]'
_chemical_formula_moiety         'C18 H18 Fe N3 O3 S'
_chemical_formula_sum            'C18 H18 Fe N3 O3 S'
_chemical_formula_weight         412.26
_chemical_name_common
;
Aqua[N,N'-bis(2-oxidophenylmethyleneimino)-1,3-
diaminopropane](thiocyanato)iron(III)
;
_chemical_name_systematic
;
aqua{2,2'-[propane-1,3-
diylbis(nitrilomethylidene)]diphenolato}(thiocyanato)iron(III))
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.51(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.82(5)
_cell_length_b                   6.96(2)
_cell_length_c                   21.49(7)
_cell_measurement_reflns_used    1105
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.034
_cell_measurement_theta_min      3.09
_cell_volume                     1838(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.1078
_diffrn_reflns_av_sigmaI/netI    0.1390
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9280
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3246
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0552P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                1452
_reflns_number_total             3246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6380.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2203731