#------------------------------------------------------------------------------
#$Date: 2016-01-09 11:17:46 +0100 (Sat 09 de Jan de 2016) $
#$Revision: 173735 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/30/7223040.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7223040
loop_
_publ_author_name
'Zakharov, B. A.'
'Marchuk, A. S.'
'Boldyreva, E. V.'
_publ_section_title
;
 A single-crystal to single-crystal phase transition in [Co(NH3)5NO2]Br2at
 high pressure: a step towards understanding linkage photo-isomerisation
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8812
_journal_paper_doi               10.1039/C5CE01820J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'Co H15 N6 O2, 2(Br)'
_chemical_formula_sum            'Br2 Co H15 N6 O2'
_chemical_formula_weight         349.93
_chemical_name_common            nitro-pentaammine-Co(III)-dibromide
_chemical_name_systematic        nitro-pentaammine-Co(III)-dibromide
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-10 deposited with the CCDC.
2015-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.483(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6243(5)
_cell_length_b                   8.4030(8)
_cell_length_c                   10.9113(5)
_cell_measurement_reflns_used    1835
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5720
_cell_measurement_theta_min      2.7930
_cell_volume                     971.14(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_pressure         970000
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.579
_diffrn_measured_fraction_theta_max 0.565
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_laue_measured_fraction_full 0.579
_diffrn_reflns_laue_measured_fraction_max 0.565
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2651
_diffrn_reflns_point_group_measured_fraction_full 0.579
_diffrn_reflns_point_group_measured_fraction_max 0.565
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.312
_diffrn_reflns_theta_min         3.094
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.969
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_preparation       'mounted in DAC'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+0.5934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0559
_reflns_Friedel_coverage         0.000
_reflns_number_gt                522
_reflns_number_total             562
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01820j3.cif
_cod_data_source_block           097GPa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7223037--7223049.cif.
;
_cod_database_code               7223040
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_res_file
;

    _0.97GPa.res created by SHELXL-2014/7

TITL 0.97
CELL  0.71073 10.62430  8.40300 10.91130 90.00000 94.48300 90.00000
ZERR 4  0.00050  0.00080  0.00050  0.00000  0.00400  0.00000
LATT 7
SYMM -X, Y, -Z+ 0.50000
SFAC BR CO H N O
UNIT 8 4 60 24 8
TEMP 22
L.S. 10
SHEL 50 0.8
FMAP 2
PLAN 10
ACTA
CONF
BOND
EQIV $1 1/2-X,-1/2+Y,1/2-Z
EQIV $2 X,1-Y,-1/2+Z
EQIV $3 1/2-X,1/2-Y,1-Z
EQIV $4 -1/2+X,-1/2+Y,Z
EQIV $5 -X,1-Y,1-Z
EQIV $6 -1/2+X,1/2-Y,-1/2+Z
HTAB N1 O1_$1
HTAB N1 BR1_$2
HTAB N1 BR1
HTAB N2 BR1_$3
HTAB N2 BR1_$4
HTAB N2 BR1
HTAB N2 BR1_$5
HTAB N3 BR1_$4
HTAB N3 BR1_$6
BOND $H
WGHT    0.022400    0.593400
FVAR       2.22518
BR1   1    0.291034    0.515548    0.492174    11.00000    0.02638    0.02967 =
         0.02386    0.00105    0.00287   -0.00182
CO1   2    0.000000    0.289588    0.250000    10.50000    0.01737    0.02055 =
         0.01424    0.00000    0.00116    0.00000
N1    4    0.183466    0.289072    0.251671    11.00000    0.02356    0.02524 =
         0.02310   -0.00256    0.00036   -0.00010
AFIX  33
H1A   3    0.211232    0.189137    0.251924    11.00000   -1.50000
H1B   3    0.206773    0.338922    0.185126    11.00000   -1.50000
H1C   3    0.216220    0.338922    0.318727    11.00000   -1.50000
AFIX   0
N2    4    0.010324    0.296866    0.429319    11.00000    0.02650    0.02410 =
         0.01885    0.00115    0.00321   -0.00269
AFIX  33
H2A   3    0.012032    0.198164    0.458987    11.00000   -1.50000
H2B   3    0.080324    0.347876    0.456844    11.00000   -1.50000
H2C   3   -0.056677    0.347876    0.453882    11.00000   -1.50000
AFIX   0
N3    4    0.000000    0.051827    0.250000    10.50000    0.03338    0.02454 =
         0.02591    0.00000   -0.00038    0.00000
AFIX  33
H3A   3    0.079034    0.016522    0.250720    10.50000   -1.50000
H3B   3   -0.034793    0.016522    0.316440    10.50000   -1.50000
H3C   3   -0.044241    0.016522    0.182839    10.50000   -1.50000
AFIX   0
N4    4    0.000000    0.516157    0.250000    10.50000    0.02645    0.01590 =
         0.02348    0.00000   -0.00160    0.00000
O1    5    0.074656    0.592864    0.189735    11.00000    0.05052    0.03509 =
         0.04911    0.00553    0.02309   -0.00897
HKLF 4

REM  0.97
REM R1 =  0.0240 for     522 Fo > 4sig(Fo)  and  0.0273 for all     562 data
REM     52 parameters refined using      0 restraints

END

WGHT      0.0224      0.5934

REM Highest difference peak  0.325,  deepest hole -0.318,  1-sigma level  0.078
Q1    1   0.2234  0.2132  0.3167  11.00000  0.05    0.32
Q2    1   0.0954  0.1500  0.4482  11.00000  0.05    0.29
Q3    1   0.0937  0.3554  0.3389  11.00000  0.05    0.27
Q4    1   0.1247  0.6919  0.1748  11.00000  0.05    0.24
Q5    1   0.1179 -0.0890  0.1934  11.00000  0.05    0.23
Q6    1   0.0995  0.1991  0.3462  11.00000  0.05    0.23
Q7    1   0.1850  0.1905  0.1811  11.00000  0.05    0.23
Q8    1   0.1171  0.4436  0.2586  11.00000  0.05    0.23
Q9    1   0.0999  0.2962  0.1705  11.00000  0.05    0.22
Q10   1   0.2141  0.6059  0.3914  11.00000  0.05    0.22
;
_shelx_res_checksum              65192
loop_
_space_group_symop_operation_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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.29103(4) 0.51555(6) 0.49217(3) 0.02659(19) Uani 1 1 d . . .
Co1 Co 0.0000 0.28959(10) 0.2500 0.0174(2) Uani 1 2 d S T P
N1 N 0.1835(3) 0.2891(5) 0.2517(3) 0.0240(9) Uani 1 1 d . . .
H1A H 0.2112 0.1891 0.2519 0.036 Uiso 1 1 calc R U .
H1B H 0.2068 0.3389 0.1851 0.036 Uiso 1 1 calc R U .
H1C H 0.2162 0.3389 0.3187 0.036 Uiso 1 1 calc R U .
N2 N 0.0103(3) 0.2969(4) 0.4293(3) 0.0231(9) Uani 1 1 d . . .
H2A H 0.0120 0.1982 0.4590 0.035 Uiso 1 1 calc R U .
H2B H 0.0803 0.3479 0.4568 0.035 Uiso 1 1 calc R U .
H2C H -0.0567 0.3479 0.4539 0.035 Uiso 1 1 calc R U .
N3 N 0.0000 0.0518(7) 0.2500 0.0281(13) Uani 1 2 d S T P
H3A H 0.0790 0.0165 0.2507 0.042 Uiso 0.5 1 calc R U P
H3B H -0.0348 0.0165 0.3164 0.042 Uiso 0.5 1 calc R U P
H3C H -0.0442 0.0165 0.1828 0.042 Uiso 0.5 1 calc R U P
N4 N 0.0000 0.5162(7) 0.2500 0.0221(15) Uani 1 2 d S T P
O1 O 0.0747(3) 0.5929(5) 0.1897(3) 0.0439(12) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0264(3) 0.0297(6) 0.0239(3) 0.00105(16) 0.0029(2) -0.00182(16)
Co1 0.0174(4) 0.0206(8) 0.0142(4) 0.000 0.0012(3) 0.000
N1 0.0236(19) 0.025(4) 0.023(2) -0.0026(14) 0.0004(16) -0.0001(14)
N2 0.0265(19) 0.024(4) 0.0188(19) 0.0012(13) 0.0032(16) -0.0027(14)
N3 0.033(3) 0.025(5) 0.026(3) 0.000 0.000(2) 0.000
N4 0.026(3) 0.016(6) 0.023(3) 0.000 -0.002(3) 0.000
O1 0.051(2) 0.035(4) 0.049(2) 0.0055(18) 0.0231(18) -0.0090(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N4 Co1 N1 90.13(12) . 2
N4 Co1 N1 90.13(12) . .
N1 Co1 N1 179.7(2) 2 .
N4 Co1 N2 88.20(11) . .
N1 Co1 N2 89.27(13) 2 .
N1 Co1 N2 90.74(13) . .
N4 Co1 N2 88.20(11) . 2
N1 Co1 N2 90.74(13) 2 2
N1 Co1 N2 89.27(13) . 2
N2 Co1 N2 176.4(2) . 2
N4 Co1 N3 180.0 . .
N1 Co1 N3 89.87(12) 2 .
N1 Co1 N3 89.87(12) . .
N2 Co1 N3 91.80(11) . .
N2 Co1 N3 91.80(11) 2 .
Co1 N1 H1A 109.5 . .
Co1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
Co1 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
Co1 N2 H2A 109.5 . .
Co1 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
Co1 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
Co1 N3 H3A 109.5 . .
Co1 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
Co1 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
O1 N4 O1 117.8(7) 2 .
O1 N4 Co1 121.1(4) 2 .
O1 N4 Co1 121.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 1.904(6) .
Co1 N1 1.948(3) 2
Co1 N1 1.948(3) .
Co1 N2 1.952(3) .
Co1 N2 1.952(3) 2
Co1 N3 1.998(6) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
N4 O1 1.248(5) 2
N4 O1 1.248(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.89 2.45 3.078(4) 127.8 4_545
N1 H1B Br1 0.89 2.65 3.539(3) 176.4 6_565
N1 H1C Br1 0.89 2.49 3.368(3) 171.1 .
N2 H2A Br1 0.89 2.78 3.435(3) 131.8 7_556
N2 H2A Br1 0.89 2.85 3.426(3) 123.6 3_445
N2 H2B Br1 0.89 2.65 3.524(3) 168.6 .
N2 H2C Br1 0.89 2.84 3.728(3) 172.0 5_566
N3 H3B Br1 0.89 2.77 3.5946(7) 155.3 3_445
N3 H3C Br1 0.89 2.63 3.4910(10) 164.4 8_455
