#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:21:42 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288739 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570268.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_1570268
loop_
_publ_author_name
'Qiu, Zhi-Xin'
'Zheng, Zhe-Xiong'
'Jiang, Xiao-Ming'
'Liu, Bin-Wen'
'Guo, Guo-Cong'
_publ_section_title
;
 The first polyanion-substitution-driven
 centrosymmetric-to-noncentrosymmetric structural transformation realizing
 an excellent nonlinear optical supramolecule
 [Cd₄P₂][CdBr₄].
;
_journal_issue                   46
_journal_name_full               'Chemical science'
_journal_page_first              13568
_journal_page_last               13573
_journal_paper_doi               10.1039/d3sc04818g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         Cd5P2SmCl7
_chemical_formula_sum            'Cd5 Cl7 P2 Sm'
_chemical_formula_weight         1022.50
_chemical_melting_point          ?
_chemical_name_common            Cd5P2SmCl7
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_audit_creation_date             2023-01-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-29 deposited with the CCDC.	2023-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   13.350(4)
_cell_length_b                   13.350(4)
_cell_length_c                   7.308(4)
_cell_measurement_reflns_used    1610
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1128.0(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.23b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Pilatus CCD'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8267
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.298
_exptl_absorpt_coefficient_mu    12.199
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.516
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1353
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.074
_refine_diff_density_max         2.377
_refine_diff_density_min         -2.265
_refine_diff_density_rms         0.312
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1325
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0611
_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)+(0.0923P)²+34.0188P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1045
_reflns_number_total             1325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04818g2.cif
_cod_data_source_block           Cd5P2SmCl7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1570268--1570269.cif.
;
_cod_original_cell_volume        1128.0(9)
_cod_database_code               1570268
_shelxl_version_number           2013-2
_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.
;
_olex2_refinement_description
;
1. Others
 Fixed Sof: Sm1(0.29) Sm1B(0.043333) Sm2(0.166667) Cl7(0.166667)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.3333 0.6667 0.0647(3) 0.0244(5) Uani 0.87 3 d S T P . .
Sm1B Sm 0.3333 0.6667 0.9648(18) 0.025(3) Uani 0.13 3 d S T P . .
Sm2 Sm 0.0000 0.0000 0.0610(3) 0.0277(7) Uani 0.5 3 d S T P . .
Cl3 Cl 0.4998(3) 0.3294(3) 0.1713(5) 0.0328(9) Uani 1 1 d . . . . .
Cl4 Cl 0.3378(4) 0.4785(4) 0.1751(6) 0.0488(11) Uani 1 1 d . . . . .
Cl5 Cl 0.1801(4) 0.1709(4) 0.1742(6) 0.0477(11) Uani 1 1 d . . . . .
Cl6 Cl 0.3333 0.6667 0.4412(15) 0.097(4) Uani 1 3 d S T P . .
Cl7 Cl 0.0000 0.0000 0.441(2) 0.101(8) Uani 0.5 3 d S T P . .
Cd8 Cd 0.01606(12) 0.34000(11) 0.03779(16) 0.0531(5) Uani 1 1 d . . . . .
Cd9 Cd 0.5000 0.0000 0.5000 0.0776(9) Uani 1 2 d S . P . .
Cd10 Cd 0.33360(18) 0.16453(13) 0.4902(2) 0.0750(7) Uani 1 1 d . . . . .
P11 P 0.0060(3) 0.3363(3) 0.3699(5) 0.0213(8) 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
P P 0.1023 0.0942 '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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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
Sm1B Sm1 Cl3 51.94(8) 1_554 6 ?
Sm1B Sm1 Cl3 51.94(8) 1_554 4_665 ?
Sm1B Sm1 Cl3 51.93(8) 1_554 5_565 ?
Sm1B Sm1 Cl4 107.61(11) 1_554 . ?
Sm1B Sm1 Cl4 107.61(11) 1_554 2_665 ?
Sm1B Sm1 Cl4 107.60(11) 1_554 3_565 ?
Sm1B Sm1 Cl6 180.0 1_554 . ?
Cl3 Sm1 Cl3 85.97(12) 5_565 6 ?
Cl3 Sm1 Cl3 85.97(12) 6 4_665 ?
Cl3 Sm1 Cl3 85.97(12) 5_565 4_665 ?
Cl4 Sm1 Cl3 79.11(13) 3_565 5_565 ?
Cl4 Sm1 Cl3 159.54(14) 2_665 6 ?
Cl4 Sm1 Cl3 79.11(13) 2_665 4_665 ?
Cl4 Sm1 Cl3 79.13(12) 2_665 5_565 ?
Cl4 Sm1 Cl3 159.54(14) 3_565 4_665 ?
Cl4 Sm1 Cl3 159.54(14) . 5_565 ?
Cl4 Sm1 Cl3 79.13(12) . 4_665 ?
Cl4 Sm1 Cl3 79.13(12) 3_565 6 ?
Cl4 Sm1 Cl3 79.11(13) . 6 ?
Cl4 Sm1 Cl4 111.27(10) 3_565 2_665 ?
Cl4 Sm1 Cl4 111.27(10) 3_565 . ?
Cl4 Sm1 Cl4 111.27(10) 2_665 . ?
Cl4 Sm1 Cl6 72.39(11) 2_665 . ?
Cl4 Sm1 Cl6 72.39(11) 3_565 . ?
Cl4 Sm1 Cl6 72.39(11) . . ?
Cl6 Sm1 Cl3 128.06(8) . 4_665 ?
Cl6 Sm1 Cl3 128.06(8) . 5_565 ?
Cl6 Sm1 Cl3 128.06(8) . 6 ?
Sm1 Sm1B Cl3 114.3(3) 1_556 6_556 ?
Sm1 Sm1B Cl3 114.3(3) 1_556 5_566 ?
Sm1 Sm1B Cl3 114.3(3) 1_556 4_666 ?
Sm1 Sm1B Cl4 58.8(2) 1_556 3_566 ?
Sm1 Sm1B Cl4 58.8(2) 1_556 1_556 ?
Sm1 Sm1B Cl4 58.8(2) 1_556 2_666 ?
Cl3 Sm1B Cl3 104.2(3) 5_566 4_666 ?
Cl3 Sm1B Cl3 104.2(3) 6_556 4_666 ?
Cl3 Sm1B Cl3 104.2(3) 5_566 6_556 ?
Cl3 Sm1B Cl4 79.82(14) 6_556 3_566 ?
Cl3 Sm1B Cl4 79.79(14) 5_566 3_566 ?
Cl3 Sm1B Cl4 173.1(5) 5_566 1_556 ?
Cl3 Sm1B Cl4 173.1(5) 4_666 3_566 ?
Cl3 Sm1B Cl4 79.82(13) 4_666 1_556 ?
Cl3 Sm1B Cl4 79.79(14) 6_556 1_556 ?
Cl3 Sm1B Cl4 79.82(14) 5_566 2_666 ?
Cl3 Sm1B Cl4 79.79(14) 4_666 2_666 ?
Cl3 Sm1B Cl4 173.1(5) 6_556 2_666 ?
Cl4 Sm1B Cl4 95.7(3) 3_566 1_556 ?
Cl4 Sm1B Cl4 95.7(3) 2_666 1_556 ?
Cl4 Sm1B Cl4 95.7(3) 3_566 2_666 ?
Sm2 Sm2 Cl5 109.42(11) 4 3 ?
Sm2 Sm2 Cl5 53.77(10) 4 5 ?
Sm2 Sm2 Cl5 53.77(10) 4 6 ?
Sm2 Sm2 Cl5 109.42(11) 4 . ?
Sm2 Sm2 Cl5 53.77(10) 4 4 ?
Sm2 Sm2 Cl5 109.42(11) 4 2 ?
Sm2 Sm2 Cl7 180.0 4 . ?
Cl5 Sm2 Cl5 109.52(11) 3 . ?
Cl5 Sm2 Cl5 88.63(14) 4 5 ?
Cl5 Sm2 Cl5 109.52(11) 3 2 ?
Cl5 Sm2 Cl5 163.20(10) 2 5 ?
Cl5 Sm2 Cl5 79.41(12) 3 4 ?
Cl5 Sm2 Cl5 109.52(11) 2 . ?
Cl5 Sm2 Cl5 79.41(12) 2 4 ?
Cl5 Sm2 Cl5 79.41(12) 3 5 ?
Cl5 Sm2 Cl5 163.20(10) . 4 ?
Cl5 Sm2 Cl5 79.41(12) . 5 ?
Cl5 Sm2 Cl5 163.20(10) 3 6 ?
Cl5 Sm2 Cl5 88.63(14) 6 5 ?
Cl5 Sm2 Cl5 79.41(12) 2 6 ?
Cl5 Sm2 Cl5 88.63(14) 4 6 ?
Cl5 Sm2 Cl5 79.41(12) . 6 ?
Cl5 Sm2 Cl7 70.58(11) . . ?
Cl5 Sm2 Cl7 70.58(11) 3 . ?
Cl5 Sm2 Cl7 70.58(11) 2 . ?
Cl7 Sm2 Cl5 126.23(10) . 5 ?
Cl7 Sm2 Cl5 126.23(10) . 4 ?
Cl7 Sm2 Cl5 126.23(10) . 6 ?
Sm1B Cl3 Sm1 13.8(3) 4_666 4_665 ?
Sm1B Cl3 Cd8 119.6(3) 4_666 5 ?
Cd8 Cl3 Sm1 105.86(13) 5 4_665 ?
Sm1 Cl4 Sm1B 13.55(18) . 1_554 ?
Cd8 Cl4 Sm1 125.56(17) 5 . ?
Cd8 Cl4 Sm1B 112.0(3) 5 1_554 ?
Sm2 Cl5 Sm2 16.80(10) . 4 ?
Sm2 Cl5 Cd8 124.03(17) . 5 ?
Cd8 Cl5 Sm2 107.23(15) 5 4 ?
Cl7 Cl7 Sm2 180.0 4_556 . ?
Cl3 Cd8 Cl4 87.73(13) 6 6 ?
Cl3 Cd8 Cl5 90.66(13) 6 6 ?
Cl4 Cd8 Cl5 86.34(14) 6 6 ?
P11 Cd8 Cl3 128.18(12) . 6 ?
P11 Cd8 Cl4 124.23(13) . 6 ?
P11 Cd8 Cl5 126.79(14) . 6 ?
P11 Cd9 P11 180.00(7) 6_656 3 ?
P11 Cd10 P11 176.31(9) 3 5_556 ?
Cd9 P11 Cd8 113.57(14) 2 . ?
Cd10 P11 Cd8 112.42(14) 6_556 . ?
Cd10 P11 Cd8 113.49(14) 2 . ?
Cd10 P11 Cd9 104.45(13) 2 2 ?
Cd10 P11 Cd9 106.45(13) 6_556 2 ?
Cd10 P11 Cd10 105.74(15) 2 6_556 ?
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
Sm1 Sm1B 0.730(11) 1_554 ?
Sm1 Cl3 2.798(4) 4_665 ?
Sm1 Cl3 2.798(4) 6 ?
Sm1 Cl3 2.798(4) 5_565 ?
Sm1 Cl4 2.668(4) 3_565 ?
Sm1 Cl4 2.668(4) . ?
Sm1 Cl4 2.668(4) 2_665 ?
Sm1 Cl6 2.751(11) . ?
Sm1B Sm1 0.730(11) 1_556 ?
Sm1B Cl3 2.417(6) 5_566 ?
Sm1B Cl3 2.417(6) 4_666 ?
Sm1B Cl3 2.417(6) 6_556 ?
Sm1B Cl4 2.971(8) 3_566 ?
Sm1B Cl4 2.971(8) 1_556 ?
Sm1B Cl4 2.971(8) 2_666 ?
Sm2 Sm2 0.891(5) 4 ?
Sm2 Cl5 2.908(5) 5 ?
Sm2 Cl5 2.487(5) . ?
Sm2 Cl5 2.908(5) 6 ?
Sm2 Cl5 2.487(5) 2 ?
Sm2 Cl5 2.487(5) 3 ?
Sm2 Cl5 2.908(5) 4 ?
Sm2 Cl7 2.774(18) . ?
Cl3 Sm1 2.798(4) 4_665 ?
Cl3 Sm1B 2.417(6) 4_666 ?
Cl3 Cd8 2.595(4) 5 ?
Cl4 Sm1B 2.971(8) 1_554 ?
Cl4 Cd8 2.596(5) 5 ?
Cl5 Sm2 2.908(5) 4 ?
Cl5 Cd8 2.601(5) 5 ?
Cl7 Cl7 0.87(3) 4_556 ?
Cd8 Cl3 2.595(4) 6 ?
Cd8 Cl4 2.596(5) 6 ?
Cd8 Cl5 2.601(5) 6 ?
Cd8 P11 2.430(4) . ?
Cd9 P11 2.422(3) 6_656 ?
Cd9 P11 2.422(3) 3 ?
Cd10 P11 2.420(3) 3 ?
Cd10 P11 2.421(3) 5_556 ?
P11 Cd9 2.422(3) 2 ?
P11 Cd10 2.420(3) 2 ?
P11 Cd10 2.421(3) 6_556 ?
