#------------------------------------------------------------------------------
#$Date: 2016-01-09 12:17:46 +0200 (Sat, 09 Jan 2016) $
#$Revision: 173735 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/30/7223041.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_7223041
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                 94.192(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6792(4)
_cell_length_b                   8.0977(7)
_cell_length_c                   10.9004(4)
_cell_measurement_reflns_used    1813
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.7470
_cell_measurement_theta_min      3.1630
_cell_volume                     940.11(10)
_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         1610000
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.3457
_diffrn_measured_fraction_theta_full 0.561
_diffrn_measured_fraction_theta_max 0.548
_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  0.0550
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_laue_measured_fraction_full 0.561
_diffrn_reflns_laue_measured_fraction_max 0.548
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2485
_diffrn_reflns_point_group_measured_fraction_full 0.561
_diffrn_reflns_point_group_measured_fraction_max 0.548
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.346
_diffrn_reflns_theta_min         3.160
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.297
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Absorb-7 (Angel, 2013)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.472
_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         0.311
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0239
_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)+(0.0134P)²+3.2923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                490
_reflns_number_total             528
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01820j3.cif
_cod_data_source_block           161GPa
_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               7223041
_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
;

    _1.61GPa.res created by SHELXL-2014/7

TITL 1.61
CELL  0.71073 10.67920  8.09770 10.90040 90.00000 94.19200 90.00000
ZERR 4  0.00040  0.00070  0.00040  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    0.013400    3.292300
FVAR       2.25566
BR1   1    0.290410    0.514032    0.493490    11.00000    0.02379    0.02417 =
         0.02137    0.00104    0.00279   -0.00169
CO1   2    0.000000    0.290452    0.250000    10.50000    0.01431    0.01718 =
         0.01304    0.00000    0.00148    0.00000
N1    4    0.181806    0.289690    0.251461    11.00000    0.01724    0.03208 =
         0.01971   -0.00173    0.00401    0.00524
AFIX  33
H1A   3    0.209351    0.185952    0.251683    11.00000   -1.50000
H1B   3    0.205296    0.341384    0.184843    11.00000   -1.50000
H1C   3    0.214157    0.341384    0.318528    11.00000   -1.50000
AFIX   0
N2    4    0.008456    0.299287    0.429531    11.00000    0.01965    0.02279 =
         0.01694    0.00149    0.00425   -0.00449
AFIX  33
H2A   3    0.009873    0.197076    0.459617    11.00000   -1.50000
H2B   3    0.077829    0.352404    0.457185    11.00000   -1.50000
H2C   3   -0.058483    0.352404    0.453573    11.00000   -1.50000
AFIX   0
N3    4    0.000000    0.045408    0.250000    10.50000    0.03194    0.01932 =
         0.02260    0.00000   -0.00052    0.00000
AFIX  33
H3A   3   -0.078618    0.008772    0.249368    10.50000   -1.50000
H3B   3    0.034879    0.008772    0.183474    10.50000   -1.50000
H3C   3    0.043739    0.008772    0.317158    10.50000   -1.50000
AFIX   0
N4    4    0.000000    0.525554    0.250000    10.50000    0.01969    0.02270 =
         0.01874    0.00000    0.00149    0.00000
O1    5    0.075670    0.606292    0.191755    11.00000    0.04195    0.02853 =
         0.04450    0.00647    0.02032   -0.00718
HKLF 4

REM  1.61
REM R1 =  0.0239 for     490 Fo > 4sig(Fo)  and  0.0270 for all     528 data
REM     52 parameters refined using      0 restraints

END

WGHT      0.0134      3.2923

REM Highest difference peak  0.311,  deepest hole -0.454,  1-sigma level  0.080
Q1    1   0.1914  0.1995  0.1798  11.00000  0.05    0.31
Q2    1   0.2540  0.2337  0.3326  11.00000  0.05    0.24
Q3    1   0.1075  0.5777  0.2629  11.00000  0.05    0.23
Q4    1  -0.1029  0.4148  0.5099  11.00000  0.05    0.23
Q5    1   0.1193  0.1076  0.3182  11.00000  0.05    0.23
Q6    1  -0.1154  0.4740  0.4916  11.00000  0.05    0.23
Q7    1  -0.0795  0.4079  0.2976  11.00000  0.05    0.22
Q8    1   0.0624  0.3306  0.3685  11.00000  0.05    0.22
Q9    1  -0.0678  0.1656  0.4495  11.00000  0.05    0.22
Q10   1   0.1334  0.4521  0.2451  11.00000  0.05    0.22
;
_shelx_res_checksum              33492
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 0.29041(4) 0.51403(6) 0.49349(4) 0.02305(19) Uani 1 1 d . . .
Co1 Co 0.0000 0.29045(11) 0.2500 0.0148(2) Uani 1 2 d S T P
N1 N 0.1818(3) 0.2897(6) 0.2515(3) 0.0229(10) Uani 1 1 d . . .
H1A H 0.2094 0.1860 0.2517 0.034 Uiso 1 1 calc R U .
H1B H 0.2053 0.3414 0.1848 0.034 Uiso 1 1 calc R U .
H1C H 0.2142 0.3414 0.3185 0.034 Uiso 1 1 calc R U .
N2 N 0.0085(3) 0.2993(5) 0.4295(3) 0.0197(9) Uani 1 1 d . . .
H2A H 0.0099 0.1971 0.4596 0.029 Uiso 1 1 calc R U .
H2B H 0.0778 0.3524 0.4572 0.029 Uiso 1 1 calc R U .
H2C H -0.0585 0.3524 0.4536 0.029 Uiso 1 1 calc R U .
N3 N 0.0000 0.0454(8) 0.2500 0.0247(14) Uani 1 2 d S T P
H3A H -0.0786 0.0088 0.2494 0.037 Uiso 0.5 1 calc R U P
H3B H 0.0349 0.0088 0.1835 0.037 Uiso 0.5 1 calc R U P
H3C H 0.0437 0.0088 0.3172 0.037 Uiso 0.5 1 calc R U P
N4 N 0.0000 0.5256(8) 0.2500 0.0204(16) Uani 1 2 d S T P
O1 O 0.0757(3) 0.6063(6) 0.1918(3) 0.0375(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 0.0238(3) 0.0242(5) 0.0214(3) 0.00104(17) 0.0028(2) -0.00169(18)
Co1 0.0143(4) 0.0172(9) 0.0130(4) 0.000 0.0015(3) 0.000
N1 0.017(2) 0.032(4) 0.020(2) -0.0017(15) 0.0040(16) 0.0052(16)
N2 0.020(2) 0.023(4) 0.0169(19) 0.0015(14) 0.0042(16) -0.0045(15)
N3 0.032(3) 0.019(6) 0.023(3) 0.000 -0.001(3) 0.000
N4 0.020(3) 0.023(7) 0.019(3) 0.000 0.001(3) 0.000
O1 0.042(2) 0.029(5) 0.044(2) 0.0065(18) 0.0203(19) -0.0072(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 90.18(14) . .
N4 Co1 N1 90.18(14) . 2
N1 Co1 N1 179.6(3) . 2
N4 Co1 N2 87.90(13) . .
N1 Co1 N2 91.09(14) . .
N1 Co1 N2 88.93(14) 2 .
N4 Co1 N2 87.90(13) . 2
N1 Co1 N2 88.93(14) . 2
N1 Co1 N2 91.08(14) 2 2
N2 Co1 N2 175.8(3) . 2
N4 Co1 N3 180.0 . .
N1 Co1 N3 89.82(14) . .
N1 Co1 N3 89.82(14) 2 .
N2 Co1 N3 92.10(13) . .
N2 Co1 N3 92.10(12) 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 116.8(8) 2 .
O1 N4 Co1 121.6(4) 2 .
O1 N4 Co1 121.6(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(7) .
Co1 N1 1.940(3) .
Co1 N1 1.940(3) 2
Co1 N2 1.954(3) .
Co1 N2 1.954(3) 2
Co1 N3 1.984(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 2.42 3.010(5) 124.0 4_545
N1 H1B Br1 0.89 2.61 3.501(4) 176.0 6_565
N1 H1C Br1 0.89 2.46 3.340(4) 173.1 .
N2 H2A Br1 0.89 2.75 3.390(4) 129.7 7_556
N2 H2A Br1 0.89 2.82 3.388(4) 123.0 3_445
N2 H2B Br1 0.89 2.63 3.503(3) 168.9 .
N2 H2C Br1 0.89 2.80 3.683(4) 171.3 5_566
N3 H3A Br1 0.89 3.10 3.6038(6) 118.3 3_445
N3 H3A Br1 0.89 3.03 3.4849(10) 113.5 8_455
