Emergent Chirality and Nonlinear Optical Switching in a Ferroelastic Molecular Perovskite Solid Solution
He, Lei; Shi, Ping-Ping; Zhao, Meng-Meng; Liu, Cai-Ming; Zhang, Wen; Ye, Qiong; Chemistry of Materials 33 (2021) 799–805; doi:10.1021/acs.chemmater.0c04735

data_4003865
_publ_section_title
;
 Emergent Chirality and Nonlinear Optical Switching in a Ferroelastic
 Molecular Perovskite Solid Solution
;
_journal_issue                   2
_journal_name_full               'Chemistry of Materials'
_journal_page_first              799
_journal_page_last               805
_journal_paper_doi               10.1021/acs.chemmater.0c04735
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'C6 Mn N9, C8 H18 Cl0.77 F0.23 P'
_chemical_formula_sum            'C14 H18 Cl0.77 F0.23 Mn N9 P'
_chemical_formula_weight         429.95
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6652(7)
_cell_length_b                   11.9991(8)
_cell_length_c                   16.0530(8)
_cell_measurement_reflns_used    3188
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      24.990
_cell_measurement_theta_min      2.54
_cell_volume                     2054.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12516
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880.6
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.996
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3599
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.1282
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.2796
_reflns_number_gt                3188
_reflns_number_total             3617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0c04735_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2054.4(2)
_cod_database_code               4003865