Second-sphere coordination in anion binding: <i>trans</i>-bis(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')dinitrocobalt(III) periodate
Sharma, Raj Pal; Sharma, Rajni; Bala, Ritu; Bond, Andrew D.; Acta Crystallographica Section E 61 (2005) m997–m1000; doi:10.1107/S1600536805012274

data_2205678
_publ_section_title
;
 Second-sphere coordination in anion binding:
 <i>trans</i>-bis(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')dinitrocobalt(III)
 periodate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m997
_journal_page_last               m1000
_journal_paper_doi               10.1107/S1600536805012274
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C2 H8 N2)2 (N O2)2] (I O4)'
_chemical_formula_moiety         'C4 H16 Co N6 O4 + , I O4 -'
_chemical_formula_sum            'C4 H16 Co I N6 O8'
_chemical_formula_weight         462.06
_chemical_name_common            'trans-Co(en)2(NO2)2 periodate'
_chemical_name_systematic
;
trans-bis(ethylenediamine-\k^2^N,N')dinitrocobalt(III) periodate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                79.123(2)
_cell_angle_beta                 74.383(2)
_cell_angle_gamma                70.125(2)
_cell_formula_units_Z            2
_cell_length_a                   7.3556(4)
_cell_length_b                   10.1773(5)
_cell_length_c                   10.3602(5)
_cell_measurement_reflns_used    6850
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      33.23
_cell_measurement_theta_min      3.12
_cell_volume                     698.39(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker Nonius, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker Nonius X8 APEX-II CCD area-detector'
_diffrn_measurement_method       'thin-slice \w and \f'
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7750
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         4.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.486
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_correction_T_min  0.429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.548
_refine_diff_density_min         -0.780
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         4857
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0153
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0191P)^2^+0.1654P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                4633
_reflns_number_total             4857
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6570.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2205678
_cod_database_fobs_code          2205678