Quantification of photoinduced bending of dynamic molecular crystals: from macroscopic strain to kinetic constants and activation energies.
Chizhik, Stanislav; Sidelnikov, Anatoly; Zakharov, Boris; Naumov, Panče; Boldyreva, Elena; Chemical science 9 (2018) 2319–2335; doi:10.1039/c7sc04863g

data_1548747
_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
nitro-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                   14.6166(11)
_cell_length_b                   7.4465(3)
_cell_length_c                   9.5286(5)
_cell_measurement_reflns_used    588
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16.1960
_cell_measurement_theta_min      2.0080
_cell_volume                     1037.12(10)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  '1-circle goniometer'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_wavelength     0.4109
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.977
_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            4384
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        14.273
_diffrn_reflns_theta_max         14.879
_diffrn_reflns_theta_min         2.007
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11761
_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    1.842
_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         1.140
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1121
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0564
_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/[\s^2^(Fo^2^)+(0.0684P)^2^+1.5784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1381
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                811
_reflns_number_total             1121
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7sc04863g2.cif
_cod_data_source_block           ClNO3_5
_cod_depositor_comments
'Adding full bibliography for 1548738--1548749.cif.'
_cod_original_cell_volume        1037.12(11)
_cod_database_code               1548747
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              70174