<i>mer</i>-Triaqua(chloranilato-<i>O</i>,<i>O</i>')chloroiron(III) Pentahydrate
Abrahams, B. F.; Hoskins, B. F.; Robson, R.; Acta Crystallographica Section C 52 (1996) 2766–2768; doi:10.1107/S010827019600577X

data_2005690
_publ_section_title
;
 <i>mer</i>-Triaqua(chloranilato-<i>O</i>,<i>O</i>')chloroiron(III)
 Pentahydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2766
_journal_page_last               2768
_journal_paper_doi               10.1107/S010827019600577X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe Cl (C6 Cl2 O4) (H2 O1)3], 5H2 O1'
_chemical_formula_sum            'C6 H16 Cl3 Fe O12'
_chemical_formula_weight         442.39
_chemical_name_systematic
;
mer-triaquaO,O'chloranilatoiron(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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.93(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.880(5)
_cell_length_b                   7.044(4)
_cell_length_c                   16.836(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16.2
_cell_measurement_theta_min      6.2
_cell_volume                     1648.2(14)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3833
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.9490
_exptl_absorpt_correction_T_min  0.8008
_exptl_absorpt_correction_type   'analytical, indexed crystal faces'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_meas      1.77(2)
_exptl_crystal_density_method    'flotation in chloroform/1,2-dibromoethane'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.024
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_obs          0.0345
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0309P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0740
_refine_ls_wR_factor_obs         0.0663
_reflns_number_observed          2207
_reflns_number_total             2901
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            ta1074.cif
_cod_data_source_block           fecan
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (35 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1648.2(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005690