μ-Oxo-bis{chloro[<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>,<i>N</i>'-bis(2-pyridylmethyl)ethane-1,2-diamine]iron(III)} diperchlorate 0.751-hydrate
Rune Kirk Egdal; Alan Hazell; Christine J. McKenzie; Acta Crystallographica Section E 58 (2002) m10–m12; doi:10.1107/S1600536801020542

data_2200999
_publ_section_title
;\m-Oxo-bis{chloro[<i>N</i>,<i>N</i>'-dimethyl-<i>N</i>,<i>N</i>'-bis(2-pyridylmethyl)ethane-1,2-diamine]iron(III)}
 diperchlorate 0.751-hydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m10
_journal_page_last               m12
_journal_paper_doi               10.1107/S1600536801020542
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Fe2 Cl2 O (C16 H22 N4)2] (Cl O4)2, 0.751H2 O'
_chemical_formula_moiety
'C32 H44 Cl2 Fe2 N8 O 2+, 2Cl O4 1-, 0.751H2 O'
_chemical_formula_sum            'C32 H45.502 Cl4 Fe2 N8 O9.751'
_chemical_formula_weight         951.83
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 94.938(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   13.632(3)
_cell_length_b                   17.956(4)
_cell_length_c                   16.489(3)
_cell_measurement_reflns_used    8666
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.3
_cell_volume                     4021.1(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL
;
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing et al., 1962) and KRYSTAL'
_computing_structure_solution
;
SIR97 (Altomare et al., 1997) and KRYSTAL (Hazell, 1995)
;
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full .931
_diffrn_measured_fraction_theta_max .931
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w rotation scans with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .042
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45381
_diffrn_reflns_reduction_process 45381
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.05
_exptl_absorpt_correction_T_max  .899
_exptl_absorpt_correction_T_min  .647
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1966.04
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .12
_refine_diff_density_max         .72(8)
_refine_diff_density_min         -.51(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .88
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     521
_refine_ls_number_reflns         8461
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .032
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .00005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/{[\s~cs~(F^2^)+B +(1+A)F^2^]^1/2^-|F|}^2^, where A = 0.03, B = 0.10'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .034
_reflns_number_gt                8461
_reflns_number_total             12123
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ya6079.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 61 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4021.0(10)
_cod_original_sg_symbol_Hall     '-P 2yc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2200999
_cod_database_fobs_code          2200999