Ethylenediammonium bis{bis[<i>N</i>-(2-aminoethyl)glycinato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>]chromium(III)} tetrachloride dihydrate at 293 and 100 K
Choi, Jong-Ha; Suzuki, Takayoshi; Subhan, Md. Abdus; Kaizaki, Sumio; Park, Yu Chul; Acta Crystallographica Section C 58 (2002) m409–m412; doi:10.1107/S0108270102009885

data_2012833
_publ_section_title
;Ethylenediammonium
 bis{bis[<i>N</i>-(2-aminoethyl)glycinato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>]chromium(III)}
 tetrachloride dihydrate at 293 and 100 K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m409
_journal_page_last               m412
_journal_paper_doi               10.1107/S0108270102009885
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '(C2 H10 N2) [Cr (C4 H9 N2 O2)2]2 Cl4 , 2H2 O'
_chemical_formula_moiety
'C2 H10 N2 2+ , 2C8 H18 Cr N4 O4 + , 4Cl - , 2H2 O'
_chemical_formula_sum            'C18 H50 Cl4 Cr2 N10 O10'
_chemical_formula_weight         812.48
_chemical_name_systematic
;Ethylenediammonium
 bis{bis[N-(2-aminoethyl)glycinato-\k^3^N,N',O]chromium(III)}
tetrachloride
 dihydrate
;
_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_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 95.9390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5546(4)
_cell_length_b                   7.49070(10)
_cell_length_c                   18.1157(4)
_cell_measurement_reflns_used    12063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     1694.51(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 2000)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging-plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.017
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15950
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal column'
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.5214P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.058
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                3514
_reflns_number_total             3894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1068.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012833