#------------------------------------------------------------------------------
#$Date: 2022-01-08 00:53:23 +0200 (Sat, 08 Jan 2022) $
#$Revision: 271945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/95/7129521.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_7129521
loop_
_publ_author_name
'Hua, Xiu-Ni'
'Zhang, Wan-Ying'
'Shi, Ping-Ping'
_publ_section_title
;
 Two-step nonlinear optical switch in a hydrogen-bonded perovskite-type
 crystal
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06306E
_journal_year                    2022
_chemical_formula_moiety         'Cl3 Mn, C4 H12 N O'
_chemical_formula_sum            'C4 H12 Cl3 Mn N O'
_chemical_formula_weight         251.44
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-12-18 deposited with the CCDC.	2022-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5395(2)
_cell_length_b                   9.9821(3)
_cell_length_c                   14.8082(5)
_cell_measurement_reflns_used    4377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.7330
_cell_measurement_theta_min      3.3810
_cell_volume                     966.65(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0085
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4148
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         2.751
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.36(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     94
_refine_ls_number_reflns         1691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0145
_refine_ls_R_factor_gt           0.0140
_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)+(0.0198P)²+0.1341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0379
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1662
_reflns_number_total             1691
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06306e2.cif
_cod_data_source_block           P212121
_cod_database_code               7129521
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9336(3) 0.8204(2) 0.50689(12) 0.0518(5) Uani 1 1 d . . . . .
H1 H 0.8951 0.8949 0.4908 0.078 Uiso 1 1 d R U . . .
N1 N 0.6916(3) 0.7026(2) 0.65317(11) 0.0336(4) Uani 1 1 d . . . . .
H1D H 0.6522 0.6934 0.5896 0.040 Uiso 1 1 d R U . . .
C1 C 0.5007(4) 0.7167(4) 0.70760(19) 0.0589(8) Uani 1 1 d . . . . .
H1A H 0.5353 0.7248 0.7704 0.088 Uiso 1 1 calc R U . . .
H1B H 0.4162 0.6391 0.6989 0.088 Uiso 1 1 calc R U . . .
H1C H 0.4278 0.7952 0.6885 0.088 Uiso 1 1 calc R U . . .
C2 C 0.8021(4) 0.5793(3) 0.6801(2) 0.0538(7) Uani 1 1 d . . . . .
H2A H 0.8507 0.5886 0.7409 0.081 Uiso 1 1 calc R U . . .
H2B H 0.9161 0.5654 0.6403 0.081 Uiso 1 1 calc R U . . .
H2C H 0.7112 0.5040 0.6765 0.081 Uiso 1 1 calc R U . . .
C3 C 0.8195(4) 0.8257(3) 0.66200(16) 0.0433(6) Uani 1 1 d . . . . .
H3A H 0.8704 0.8320 0.7234 0.052 Uiso 1 1 calc R U . . .
H3B H 0.7352 0.9039 0.6505 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9967(4) 0.8259(3) 0.59791(19) 0.0543(7) Uani 1 1 d . . . . .
H4A H 1.0770 0.9063 0.6074 0.065 Uiso 1 1 calc R U . . .
H4B H 1.0835 0.7494 0.6107 0.065 Uiso 1 1 calc R U . . .
Mn1 Mn 0.88562(4) 0.74965(4) 0.99979(2) 0.02618(10) Uani 1 1 d . . . . .
Cl1 Cl 0.63099(8) 0.56745(5) 0.95317(4) 0.03487(13) Uani 1 1 d . . . . .
Cl2 Cl 0.63462(7) 0.78932(6) 1.12947(3) 0.03278(13) Uani 1 1 d . . . . .
Cl3 Cl 0.64389(8) 0.90360(5) 0.91207(3) 0.03174(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
_geom_angle_publ_flag
C4 O1 H1 109.5 . . ?
C2 N1 C3 112.76(18) . . ?
C2 N1 C1 109.9(2) . . ?
C3 N1 C1 110.1(2) . . ?
C2 N1 H1D 108.0 . . ?
C3 N1 H1D 108.0 . . ?
C1 N1 H1D 107.9 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 112.3(2) . . ?
N1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O1 C4 C3 112.3(2) . . ?
O1 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
O1 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
Cl1 Mn1 Cl2 84.919(19) 3_567 3_567 ?
Cl1 Mn1 Cl2 95.09(2) 3_567 . ?
Cl2 Mn1 Cl2 179.83(2) 3_567 . ?
Cl1 Mn1 Cl3 95.64(2) 3_567 . ?
Cl2 Mn1 Cl3 96.05(2) 3_567 . ?
Cl2 Mn1 Cl3 83.779(18) . . ?
Cl1 Mn1 Cl1 178.83(2) 3_567 . ?
Cl2 Mn1 Cl1 96.02(2) 3_567 . ?
Cl2 Mn1 Cl1 83.976(18) . . ?
Cl3 Mn1 Cl1 83.566(19) . . ?
Cl1 Mn1 Cl3 82.849(18) 3_567 3_567 ?
Cl2 Mn1 Cl3 82.715(17) 3_567 3_567 ?
Cl2 Mn1 Cl3 97.458(19) . 3_567 ?
Cl3 Mn1 Cl3 178.12(2) . 3_567 ?
Cl1 Mn1 Cl3 97.96(2) . 3_567 ?
Mn1 Cl1 Mn1 79.955(15) 3_467 . ?
Mn1 Cl2 Mn1 79.754(13) 3_467 . ?
Mn1 Cl3 Mn1 78.180(14) . 3_467 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.411(3) . ?
O1 H1 0.8199 . ?
N1 C2 1.482(3) . ?
N1 C3 1.492(3) . ?
N1 C1 1.493(3) . ?
N1 H1D 0.9801 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.498(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
Mn1 Cl1 2.5285(6) 3_567 ?
Mn1 Cl2 2.5429(6) 3_567 ?
Mn1 Cl2 2.5571(6) . ?
Mn1 Cl3 2.5589(6) . ?
Mn1 Cl1 2.5606(6) . ?
Mn1 Cl3 2.6261(6) 3_567 ?
Cl1 Mn1 2.5285(6) 3_467 ?
Cl2 Mn1 2.5429(6) 3_467 ?
Cl3 Mn1 2.6261(6) 3_467 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C3 C4 65.6(3) . . . . ?
C1 N1 C3 C4 -171.2(2) . . . . ?
N1 C3 C4 O1 60.4(3) . . . . ?
