Tris(ethylenediamine-<i>N</i>,<i>N</i>')cobalt(III) oxalate perchlorate dihydrate
Cai, Jiwen; Zhang, Yufei; Hu, Xiaopeng; Feng, Xiaolong; Acta Crystallographica Section C 56 (2000) 661–663; doi:10.1107/S0108270100004200

data_2011017
_publ_section_title
;
 Tris(ethylenediamine-<i>N</i>,<i>N</i>')cobalt(III) oxalate
 perchlorate dihydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              661
_journal_page_last               663
_journal_paper_doi               10.1107/S0108270100004200
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co (C2 H8 N2 )3] (C2 O4) (Cl O4 ), 2H2 O'
_chemical_formula_moiety         'C6 H24 Co N6, C2 O4, Cl O4, 2(H2 O)'
_chemical_formula_sum            'C8 H28 Cl Co N6 O10'
_chemical_formula_weight         462.74
_chemical_name_common            '[Co(en)~3~](C~2~O~4~)(ClO~4~)(H~2~O)~2~'
_chemical_name_systematic
'  Tris(ethylenediamine) cobalt (III) oxalato perchlorate dihydrate'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.7340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5502(7)
_cell_length_b                   9.5832(5)
_cell_length_c                   15.3950(8)
_cell_measurement_reflns_used    'global unit cell refinement'
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.0
_cell_volume                     1842.31(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998a)'
_computing_data_reduction        'SAINT+ (Bruker,1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0214
_diffrn_reflns_av_sigmaI/netI    .0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10764
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_T_max  .8044
_exptl_absorpt_correction_T_min  .7265
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .455
_refine_diff_density_min         -.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          .0396
_refine_ls_R_factor_gt           .0306
_refine_ls_shift/su_max          .006
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.2357P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0900
_reflns_number_gt                3256
_reflns_number_total             4017
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln1103.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               2011017
_cod_database_fobs_code          2011017