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#$Date: 2016-10-08 00:52:55 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187030 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/53/7225302.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_7225302
loop_
_publ_author_name
'Sidelnikov, A. A.'
'Chizhik, S. A.'
'Zakharov, B. A.'
'Chupakhin, A. P.'
'Boldyreva, E. V.'
_publ_section_title
;
 The effect of thermal expansion on photoisomerisation in the crystals of
 [Co(NH3)5NO2]Cl(NO3): different strain origins -- different outcomes
;
_journal_issue                   38
_journal_name_full               CrystEngComm
_journal_page_first              7276
_journal_paper_doi               10.1039/C6CE00840B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'Co H15 N6 O2, N O3, Cl'
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57
_chemical_name_common            nitro-pentaammine-Co(III)-chloride-nitrate
_chemical_name_systematic        nitro-pentaammine-Co(III)-chloride-nitrate
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-25 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7021(11)
_cell_length_b                   7.1057(8)
_cell_length_c                   9.6760(7)
_cell_measurement_reflns_used    11727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      1.47
_cell_volume                     1010.84(15)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2006)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2006)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6811
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.520
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_max  0.7709
_exptl_absorpt_correction_T_min  0.6507
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-RED
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0303P)²+0.0271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                960
_reflns_number_total             1119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00840b6.cif
_cod_data_source_block           -173C
_cod_depositor_comments
'Adding full bibliography for 7225302--7225322.cif.'
_cod_database_code               7225302
_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_estimated_absorpt_t_min   0.588
_shelx_estimated_absorpt_t_max   0.756
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'
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
Cl1 Cl 0.34895(3) 0.2500 0.52552(5) 0.01188(12) Uani 1 2 d S T P
Co1 Co 0.13416(2) 0.2500 0.79765(3) 0.00831(10) Uani 1 2 d S T P
N1 N 0.12459(11) 0.2500 0.59339(18) 0.0123(4) Uani 1 2 d S T P
H1A H 0.1804 0.2715 0.5559 0.018 Uiso 0.5 1 calc R U P
H1B H 0.0855 0.3421 0.5662 0.018 Uiso 0.5 1 calc R U P
H1C H 0.1035 0.1363 0.5642 0.018 Uiso 0.5 1 calc R U P
N2 N 0.22650(8) 0.05013(18) 0.78294(13) 0.0124(3) Uani 1 1 d . . .
H2A H 0.2204 -0.0100 0.7004 0.019 Uiso 1 1 calc R U .
H2B H 0.2188 -0.0339 0.8530 0.019 Uiso 1 1 calc R U .
H2C H 0.2830 0.1019 0.7886 0.019 Uiso 1 1 calc R U .
N3 N 0.04077(8) 0.05600(19) 0.81636(13) 0.0133(3) Uani 1 1 d . . .
H3A H 0.0328 -0.0028 0.7337 0.020 Uiso 1 1 calc R U .
H3B H -0.0125 0.1100 0.8432 0.020 Uiso 1 1 calc R U .
H3C H 0.0586 -0.0296 0.8809 0.020 Uiso 1 1 calc R U .
N4 N 0.14915(11) 0.2500 0.99453(18) 0.0105(4) Uani 1 2 d S T P
N5 N 0.41352(11) 0.2500 0.99174(18) 0.0128(4) Uani 1 2 d S T P
O1 O 0.22709(10) 0.2500 1.04393(15) 0.0151(3) Uani 1 2 d S T P
O2 O 0.08212(10) 0.2500 1.07189(16) 0.0154(3) Uani 1 2 d S T P
O3 O 0.41178(7) 0.09745(15) 0.92670(12) 0.0177(2) Uani 1 1 d . . .
O4 O 0.41740(11) 0.2500 1.12037(17) 0.0225(4) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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 N3 89.35(5) . 8_565
N4 Co1 N3 89.35(5) . .
N3 Co1 N3 89.74(8) 8_565 .
N4 Co1 N2 89.57(5) . .
N3 Co1 N2 178.34(5) 8_565 .
N3 Co1 N2 88.99(6) . .
N4 Co1 N2 89.57(5) . 8_565
N3 Co1 N2 88.99(6) 8_565 8_565
N3 Co1 N2 178.34(5) . 8_565
N2 Co1 N2 92.27(7) . 8_565
N4 Co1 N1 177.47(7) . .
N3 Co1 N1 92.44(5) 8_565 .
N3 Co1 N1 92.44(5) . .
N2 Co1 N1 88.67(5) . .
N2 Co1 N1 88.67(5) 8_565 .
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 . .
O2 N4 O1 120.14(17) . .
O2 N4 Co1 120.61(13) . .
O1 N4 Co1 119.25(13) . .
O4 N5 O3 120.15(9) . 8_565
O4 N5 O3 120.16(9) . .
O3 N5 O3 119.69(17) 8_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N4 1.9177(18) .
Co1 N3 1.9540(13) 8_565
Co1 N3 1.9540(13) .
Co1 N2 1.9699(12) .
Co1 N2 1.9699(12) 8_565
Co1 N1 1.9814(18) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 H1C 0.9100 .
N2 H2A 0.9100 .
N2 H2B 0.9100 .
N2 H2C 0.9100 .
N3 H3A 0.9100 .
N3 H3B 0.9100 .
N3 H3C 0.9100 .
N4 O2 1.238(2) .
N4 O1 1.241(2) .
N5 O4 1.246(2) .
N5 O3 1.2536(14) 8_565
N5 O3 1.2537(14) .
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 H1C O3 0.91 2.83 3.3170(19) 114.6 6_557
N1 H1C O3 0.91 2.14 2.9971(15) 156.5 2_554
N1 H1B O3 0.91 2.26 2.9971(15) 137.6 7_665
N1 H1A Cl1 0.91 2.50 3.3632(17) 158.5 .
N2 H2C Cl1 0.91 2.92 3.3855(13) 113.3 .
N2 H2B Cl1 0.91 2.48 3.3598(13) 163.4 2
N2 H2A O1 0.91 2.41 3.2190(17) 148.5 2_554
N2 H2C O3 0.91 2.32 3.0770(16) 140.8 .
N3 H3C Cl1 0.91 2.50 3.3841(13) 163.4 2
N3 H3B Cl1 0.91 2.60 3.4921(13) 167.3 3_456
N3 H3A O3 0.91 2.47 3.0356(16) 120.9 6_557
N3 H3C O2 0.91 2.63 3.0267(16) 106.9 4_547
N3 H3A O4 0.91 2.20 2.9500(17) 139.7 2_554
