#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:31:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/87/1548748.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_1548748
loop_
_publ_author_name
'Chizhik, Stanislav'
'Sidelnikov, Anatoly'
'Zakharov, Boris'
'Naumov, Panče'
'Boldyreva, Elena'
_publ_section_title
;
 Quantification of photoinduced bending of dynamic molecular crystals:
 from macroscopic strain to kinetic constants and activation energies.
;
_journal_issue                   8
_journal_name_full               'Chemical science'
_journal_page_first              2319
_journal_page_last               2335
_journal_paper_doi               10.1039/c7sc04863g
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'Cl Co H15 N7 O5'
_chemical_formula_weight         287.57
_chemical_name_common            nitrito-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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-03-07 deposited with the CCDC.
2018-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4836(12)
_cell_length_b                   7.5409(4)
_cell_length_c                   9.4574(5)
_cell_measurement_reflns_used    625
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15.8200
_cell_measurement_theta_min      1.9970
_cell_volume                     1032.93(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_wavelength     0.4109
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4477
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        14.273
_diffrn_reflns_theta_max         14.881
_diffrn_reflns_theta_min         1.997
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0550
_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)+(0.0796P)²+1.5813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                826
_reflns_number_total             1108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc04863g2.cif
_cod_data_source_block           ClNO3_11
_cod_depositor_comments
'Adding full bibliography for 1548738--1548749.cif.'
_cod_original_cell_volume        1032.92(11)
_cod_database_code               1548748
_shelx_shelxl_version_number     2016/6
_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.
;
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 0.35265(13) 0.250000 0.51071(19) 0.0438(5) Uani 1 2 d S T P
Co1 Co 0.13565(6) 0.250000 0.78839(9) 0.0351(4) Uani 1 2 d S T P
N1 N 0.1232(4) 0.250000 0.5836(6) 0.0429(13) Uani 1 2 d S T P
H1A H 0.063574 0.250000 0.560647 0.052 Uiso 0.5 2 calc R U P
H1B H 0.150099 0.346366 0.548269 0.052 Uiso 0.25 1 calc R U P
H1C H 0.150099 0.153634 0.548269 0.052 Uiso 0.25 1 calc R U P
H1D H 0.178941 0.250000 0.544142 0.052 Uiso 0.5 2 calc R U P
H1E H 0.092416 0.153634 0.556521 0.052 Uiso 0.25 1 calc R U P
H1F H 0.092416 0.346366 0.556521 0.052 Uiso 0.25 1 calc R U P
N2 N 0.0401(3) 0.0674(5) 0.8124(5) 0.0469(10) Uani 1 1 d . . .
H2A H 0.014409 0.043677 0.729012 0.056 Uiso 0.5 1 calc R U P
H2B H 0.065650 -0.030810 0.847039 0.056 Uiso 0.5 1 calc R U P
H2C H -0.002873 0.106501 0.871863 0.056 Uiso 0.5 1 calc R U P
H2D H 0.037049 0.035901 0.902931 0.056 Uiso 0.5 1 calc R U P
H2E H -0.014193 0.110388 0.784904 0.056 Uiso 0.5 1 calc R U P
H2F H 0.054330 -0.026923 0.760080 0.056 Uiso 0.5 1 calc R U P
N3 N 0.2291(3) 0.0636(5) 0.7716(4) 0.0446(10) Uani 1 1 d . . .
H3A H 0.233162 0.028948 0.681897 0.054 Uiso 0.5 1 calc R U P
H3B H 0.283539 0.105485 0.799963 0.054 Uiso 0.5 1 calc R U P
H3C H 0.213220 -0.028245 0.825437 0.054 Uiso 0.5 1 calc R U P
H3D H 0.253452 0.041844 0.856301 0.054 Uiso 0.5 1 calc R U P
H3E H 0.203075 -0.034693 0.738235 0.054 Uiso 0.5 1 calc R U P
H3F H 0.273394 0.099037 0.712761 0.054 Uiso 0.5 1 calc R U P
N5 N 0.4009(4) 0.250000 1.0126(6) 0.0412(13) Uani 1 2 d S T P
O3 O 0.4082(3) 0.1076(5) 0.9484(5) 0.0655(12) Uani 1 1 d . . .
O4 O 0.3853(5) 0.250000 1.1417(6) 0.0740(19) Uani 1 2 d S T P
O1 O 0.1662(5) 0.250000 0.9860(5) 0.0556(14) Uani 1 2 d S T P
O2 O 0.1274(4) 0.250000 1.2000(6) 0.0620(17) Uani 1 2 d S T P
N4 N 0.1016(6) 0.250000 1.0767(7) 0.066(2) 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 0.0549 0.0527 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2140 0.3544 '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 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0018 0.0018 '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
O1 Co1 N1 172.0(3) . .
O1 Co1 N3 85.38(18) . 8_565
N1 Co1 N3 89.07(17) . 8_565
O1 Co1 N3 85.38(18) . .
N1 Co1 N3 89.07(17) . .
N3 Co1 N3 91.7(2) 8_565 .
O1 Co1 N2 92.85(19) . .
N1 Co1 N2 92.83(18) . .
N3 Co1 N2 177.69(17) 8_565 .
N3 Co1 N2 89.6(2) . .
O1 Co1 N2 92.85(19) . 8_565
N1 Co1 N2 92.83(18) . 8_565
N3 Co1 N2 89.6(2) 8_565 8_565
N3 Co1 N2 177.69(17) . 8_565
N2 Co1 N2 89.0(3) . 8_565
O3 N5 O3 120.3(6) 8_565 .
O3 N5 O4 119.8(3) 8_565 .
O3 N5 O4 119.8(3) . .
N4 O1 Co1 119.2(6) . .
O2 N4 O1 114.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.921(5) .
Co1 N1 1.945(6) .
Co1 N3 1.958(4) 8_565
Co1 N3 1.958(4) .
Co1 N2 1.965(4) .
Co1 N2 1.965(4) 8_565
N5 O3 1.238(5) 8_565
N5 O3 1.238(5) .
N5 O4 1.242(8) .
O1 N4 1.269(9) .
O2 N4 1.224(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
Co1 O1 N4 O2 180.000(2)
