#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006153.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006153
loop_
_publ_author_name
'Boldyreva, Elena V.'
'Kivikoski, Jussi'
'Howard, J. A. K.'
_publ_section_title
;
 Pentaamminenitrocobalt(III) Dichloride and Dibromide at 290K and 150K
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              523
_journal_page_last               526
_journal_paper_doi               10.1107/S0108270196014205
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co (N O2) (N H3)5] Cl2'
_chemical_formula_moiety         'H15 Cl2 Co N6 O2'
_chemical_formula_sum            'Cl2 Co H15 N6 O2'
_chemical_formula_weight         261.01
_chemical_name_systematic        'nitropentaammine Co(III) chloride'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.41(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.215(3)
_cell_length_b                   8.697(4)
_cell_length_c                   10.748(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      24.775
_cell_volume                     950.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1989)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93  (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC6S 4-circle diffractometer'
_diffrn_measurement_method       'ω/2θ scans'
_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  0.02
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2446
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.34
_exptl_absorpt_correction_T_max  0.5342
_exptl_absorpt_correction_T_min  0.3874
_exptl_absorpt_correction_type   'analytical (de Meulenauer & Tompa, 1965)'
_exptl_crystal_colour            ruby
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'distorted cuboctahedron'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.286
_refine_ls_extinction_coef       0.0579(12)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         1152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.124
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_obs          .0152
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0126P)²+0.6359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0379
_refine_ls_wR_factor_obs         .0372
_reflns_number_observed          1077
_reflns_number_total             1152
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            sk1068.cif
_cod_data_source_block           cocl2lt
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0126P)^2^+0.6359P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0126P)^2^+0.6359P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        950.7(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2006153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 .01256(13) .01219(13) .00943(12) .000 .00025(7) .000
Cl1 .0193(2) .0203(2) .01674(15) .00227(10) .00153(10) -.00054(10)
O1 .0314(5) .0204(4) .0242(5) .0059(4) .0088(4) -.0036(4)
N3 .0218(5) .0187(5) .0126(5) -.0013(4) -.0001(4) .0006(4)
N4 .0178(7) .0170(7) .0113(6) .000 -.0005(5) .000
N2 .0169(5) .0242(6) .0212(5) -.0031(4) .0019(4) .0016(4)
N1 .0345(9) .0162(7) .0191(7) .000 -.0020(6) .000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Co1 .0000 .28784(2) .2500 .01144(9) Uani d S 1 . Co
Cl1 .20713(3) .01902(3) .01504(3) .01878(9) Uani d . 1 . Cl
O1 -.07355(10) .57980(11) .31472(9) .0250(2) Uani d . 1 . O
N3 .02304(11) .28945(12) .43304(9) .0178(2) Uani d . 1 . N
H3A .0544(10) .2037(11) .4593(3) .027 Uiso calc R 1 . H
H3B -.0509(9) .3041(12) .4613(4) .027 Uiso calc R 1 . H
H3C .0755(10) .3613(12) .4579(3) .027 Uiso calc R 1 . H
N4 .0000 .5085(2) .2500 .0155(3) Uani d S 1 . N
N2 -.19115(11) .29091(13) .25606(11) .0208(2) Uani d . 1 . N
H2A -.2174(4) .2029(11) .2698(11) .031 Uiso calc R 1 . H
H2B -.2270(4) .3219(13) .1882(9) .031 Uiso calc R 1 . H
H2C -.2100(3) .3493(13) .3127(10) .031 Uiso calc R 1 . H
N1 .0000 .0596(2) .2500 .0236(3) Uani d S 1 . N
H1A .007(7) .0277(7) .3232(14) .035 Uiso calc PR .50 . H
H1B .063(4) .0277(7) .214(6) .035 Uiso calc PR .50 . H
H1C -.070(3) .0277(7) .213(5) .035 Uiso calc PR .50 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 9 -6
-10 -2 -6
1 -9 -6
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 Co1 N3 . . 89.59(3) ?
N4 Co1 N3 . 2 89.59(3) ?
N3 Co1 N3 . 2 179.18(6) ?
N4 Co1 N2 . . 89.22(3) ?
N3 Co1 N2 . . 89.55(5) ?
N3 Co1 N2 2 . 90.43(5) ?
N4 Co1 N2 . 2 89.22(3) ?
N3 Co1 N2 . 2 90.43(5) ?
N3 Co1 N2 2 2 89.55(5) ?
N2 Co1 N2 . 2 178.44(7) ?
N4 Co1 N1 . . 180.0 ?
N3 Co1 N1 . . 90.41(3) ?
N3 Co1 N1 2 . 90.41(3) ?
N2 Co1 N1 . . 90.78(3) ?
N2 Co1 N1 2 . 90.78(3) ?
Co1 N3 H3A . . 109.47(3) ?
Co1 N3 H3B . . 109.47(4) ?
H3A N3 H3B . . 109.5 ?
Co1 N3 H3C . . 109.47(3) ?
H3A N3 H3C . . 109.5 ?
H3B N3 H3C . . 109.5 ?
O1 N4 O1 . 2 119.8(2) yes
O1 N4 Co1 . . 120.08(8) yes
O1 N4 Co1 2 . 120.08(8) ?
Co1 N2 H2A . . 109.47(3) ?
Co1 N2 H2B . . 109.47(4) ?
H2A N2 H2B . . 109.5 ?
Co1 N2 H2C . . 109.47(4) ?
H2A N2 H2C . . 109.5 ?
H2B N2 H2C . . 109.5 ?
Co1 N1 H1A . . 109.471(12) ?
Co1 N1 H1B . . 109.471(14) ?
H1A N1 H1B . . 109.5 ?
Co1 N1 H1C . . 109.471(10) ?
H1A N1 H1C . . 109.5 ?
H1B N1 H1C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N4 . 1.919(2) yes
Co1 N3 . 1.9592(11) yes
Co1 N3 2 1.9592(11) ?
Co1 N2 . 1.9600(12) yes
Co1 N2 2 1.9600(12) ?
Co1 N1 . 1.985(2) yes
O1 N4 . 1.2376(12) yes
N3 H3A . .850(10) ?
N3 H3B . .850(10) ?
N3 H3C . .850(10) ?
N4 O1 2 1.2376(12) ?
N2 H2A . .829(10) ?
N2 H2B . .829(10) ?
N2 H2C . .829(10) ?
N1 H1A . .83(2) ?
N1 H1B . .83(2) ?
N1 H1C . .83(2) ?
