#------------------------------------------------------------------------------
#$Date: 2019-11-17 07:31:15 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/87/1548742.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_1548742
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                   14.4710(9)
_cell_length_b                   7.5428(3)
_cell_length_c                   9.4556(5)
_cell_measurement_reflns_used    671
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.1780
_cell_measurement_theta_min      2.0530
_cell_volume                     1032.10(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_wavelength     0.4109
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_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            4527
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        14.273
_diffrn_reflns_theta_max         14.877
_diffrn_reflns_theta_min         1.997
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19612
_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    1.851
_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         0.702
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0486
_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)+(0.0567P)²+1.2708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                871
_reflns_number_total             1111
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7sc04863g2.cif
_cod_data_source_block           ClNO3_2
_cod_depositor_comments
'Adding full bibliography for 1548738--1548749.cif.'
_cod_database_code               1548742
_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 0.35264(11) 0.250000 0.51025(16) 0.0417(4) Uani 1 2 d S T P
Co1 Co 0.13582(5) 0.250000 0.78837(8) 0.0329(3) Uani 1 2 d S T P
N1 N 0.1227(4) 0.250000 0.5831(5) 0.0410(12) Uani 1 2 d S T P
H1A H 0.063010 0.250000 0.560538 0.049 Uiso 0.5 2 calc R U P
H1B H 0.149575 0.346341 0.547589 0.049 Uiso 0.25 1 calc R U P
H1C H 0.149575 0.153659 0.547589 0.049 Uiso 0.25 1 calc R U P
H1D H 0.178430 0.250000 0.543272 0.049 Uiso 0.5 2 calc R U P
H1E H 0.091865 0.153659 0.556221 0.049 Uiso 0.25 1 calc R U P
H1F H 0.091865 0.346341 0.556221 0.049 Uiso 0.25 1 calc R U P
N2 N 0.0407(3) 0.0674(4) 0.8121(4) 0.0433(9) Uani 1 1 d . . .
H2A H 0.014905 0.043760 0.728789 0.052 Uiso 0.5 1 calc R U P
H2B H 0.066349 -0.030756 0.846658 0.052 Uiso 0.5 1 calc R U P
H2C H -0.002384 0.106160 0.871782 0.052 Uiso 0.5 1 calc R U P
H2D H 0.037675 0.035683 0.902697 0.052 Uiso 0.5 1 calc R U P
H2E H -0.013769 0.110198 0.784828 0.052 Uiso 0.5 1 calc R U P
H2F H 0.054964 -0.026718 0.759704 0.052 Uiso 0.5 1 calc R U P
N3 N 0.2295(3) 0.0634(4) 0.7715(4) 0.0437(9) Uani 1 1 d . . .
H3A H 0.233439 0.028655 0.681731 0.052 Uiso 0.5 1 calc R U P
H3B H 0.283978 0.105274 0.799659 0.052 Uiso 0.5 1 calc R U P
H3C H 0.213623 -0.028398 0.825377 0.052 Uiso 0.5 1 calc R U P
H3D H 0.253921 0.041699 0.856114 0.052 Uiso 0.5 1 calc R U P
H3E H 0.203382 -0.034920 0.738185 0.052 Uiso 0.5 1 calc R U P
H3F H 0.273737 0.098752 0.712468 0.052 Uiso 0.5 1 calc R U P
N5 N 0.4009(4) 0.250000 1.0133(5) 0.0429(12) Uani 1 2 d S T P
O3 O 0.4081(3) 0.1073(4) 0.9481(4) 0.0624(10) Uani 1 1 d . . .
O4 O 0.3854(4) 0.250000 1.1421(6) 0.0700(16) Uani 1 2 d S T P
O1 O 0.1666(4) 0.250000 0.9857(5) 0.0522(12) Uani 1 2 d S T P
O2 O 0.1274(4) 0.250000 1.1999(5) 0.0622(15) Uani 1 2 d S T P
N4 N 0.1016(5) 0.250000 1.0762(6) 0.0627(17) 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 172.1(2) . .
O1 Co1 N2 92.96(15) . 8_565
N1 Co1 N2 92.63(16) . 8_565
O1 Co1 N2 92.96(16) . .
N1 Co1 N2 92.63(16) . .
N2 Co1 N2 89.3(2) 8_565 .
O1 Co1 N3 85.33(15) . .
N1 Co1 N3 89.21(15) . .
N2 Co1 N3 177.82(15) 8_565 .
N2 Co1 N3 89.45(17) . .
O1 Co1 N3 85.33(15) . 8_565
N1 Co1 N3 89.21(15) . 8_565
N2 Co1 N3 89.45(17) 8_565 8_565
N2 Co1 N3 177.82(15) . 8_565
N3 Co1 N3 91.8(2) . 8_565
O4 N5 O3 120.1(3) . 8_565
O4 N5 O3 120.1(3) . .
O3 N5 O3 119.7(5) 8_565 .
N4 O1 Co1 118.8(5) . .
O2 N4 O1 114.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.918(5) .
Co1 N1 1.950(5) .
Co1 N2 1.961(3) 8_565
Co1 N2 1.961(3) .
Co1 N3 1.961(3) .
Co1 N3 1.961(4) 8_565
N5 O4 1.238(7) .
N5 O3 1.244(4) 8_565
N5 O3 1.244(4) .
O1 N4 1.272(8) .
O2 N4 1.228(7) .
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(1)
