Bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')(2-oxido-5-sulfonatobenzoato-κ^2^<i>O</i>^1^,<i>O</i>^2^)chromium(III) dihydrate
Liu, Bin; Wang, Zhi-Jun; Huang, Shu-Ping; Yang, Bin-Sheng; Acta Crystallographica Section E 62 (2006) m608–m610; doi:10.1107/S1600536806006131

data_2208245
_publ_section_title
;Bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')(2-oxido-5-sulfonatobenzoato-\k^2^<i>O</i>^1^,<i>O</i>^2^)chromium(III)
 dihydrate
;
_journal_coeditor_code           BD6025
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m608
_journal_page_last               m610
_journal_paper_doi               10.1107/S1600536806006131
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cr (C7 H3 O6 S) (C2 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C11 H23 Cr N4 O8 S, 2H2 O1'
_chemical_formula_sum            'C11 H23 Cr N4 O8 S'
_chemical_formula_weight         423.39
_chemical_name_common            '[Cr(5-SSA)(en)~2~].2H~2~O'
_chemical_name_systematic
;
Bis(ethylenediamine-\k^2^N,N')(2-oxido-5-sulfonatobenzoato-
\k^2^O^1^,O^2^)chromium(III) 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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.081(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.995(3)
_cell_length_b                   10.138(3)
_cell_length_c                   14.933(4)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.94
_cell_measurement_theta_min      2.46
_cell_volume                     1753.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker 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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6966
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  0.9226
_exptl_absorpt_correction_T_min  0.7352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.314
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0866
_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^)+(0.0255P)^2^+6.1162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1519
_reflns_number_gt                2772
_reflns_number_total             3061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bd6025.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_cell_volume        1753.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208245
_cod_database_fobs_code          2208245