#------------------------------------------------------------------------------
#$Date: 2022-03-04 23:12:23 +0100 (vie 04 de mar de 2022) $
#$Revision: 273364 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/94/7709445.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_7709445
loop_
_publ_author_name
'Xue, Chaozhuang'
'Lin, Jian'
'Zhang, Yifan'
'Liu, Zhiyang'
'Li, Rui'
'Gong, Shuwen'
'Qu, Konggang'
_publ_section_title
;
 New crystalline 1D/2D/3D indium selenides directed by piperidine and
 auxiliary solvents.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3248
_journal_page_last               3253
_journal_paper_doi               10.1039/d2dt00174h
_journal_volume                  51
_journal_year                    2022
_chemical_formula_sum            'C140 H336 In28 N36 Se72'
_chemical_formula_weight         11424.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-01-18 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.287(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.9488(15)
_cell_length_b                   23.780(3)
_cell_length_c                   27.236(3)
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.19
_cell_volume                     7614.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40105
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.409
_diffrn_reflns_theta_min         1.145
_exptl_absorpt_coefficient_mu    10.718
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.491
_exptl_crystal_description       block
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4160
_refine_diff_density_max         7.344
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         13985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0577
_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)+(0.0744P)²+69.2486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9516
_reflns_number_total             13985
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00174h2.cif
_cod_data_source_block           ISP-1
_cod_depositor_comments
'Adding full bibliography for 7709442--7709445.cif.'
_cod_original_cell_volume        7614.3(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7709445
_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.
;
_shelx_estimated_absorpt_t_min   0.088
_shelx_estimated_absorpt_t_max   0.0342
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
In01 In 0.15175(9) 0.22932(4) 0.34278(4) 0.0134(2) Uani 1 1 d . . . . .
In02 In 0.10824(9) 0.25498(4) 0.20100(4) 0.0143(2) Uani 1 1 d . . . . .
In03 In 0.96000(9) 0.37137(4) 0.28014(4) 0.0130(2) Uani 1 1 d . . . . .
In04 In 0.92804(9) 0.23947(4) 0.56284(4) 0.0146(3) Uani 1 1 d . . . . .
In05 In 0.30687(9) 0.36141(4) 0.29453(4) 0.0142(2) Uani 1 1 d . . . . .
In06 In 0.61793(9) 0.36516(5) 0.26578(4) 0.0175(3) Uani 1 1 d . . . . .
In07 In 0.74953(9) 0.27349(5) 0.16832(4) 0.0180(3) Uani 1 1 d . . . . .
In08 In 0.79748(10) 0.22394(5) 0.31100(5) 0.0205(3) Uani 1 1 d . . . . .
In09 In 0.96222(10) 0.16791(5) 0.43471(4) 0.0209(3) Uani 1 1 d . . . . .
Se0A Se 0.96923(13) 0.29075(6) 0.34569(6) 0.0144(3) Uani 1 1 d . . . . .
Se0B Se 1.16766(13) 0.16401(6) 0.41963(6) 0.0163(3) Uani 1 1 d . . . . .
Se0C Se -0.05562(13) 0.32953(7) 0.18996(6) 0.0159(3) Uani 1 1 d . . . . .
Se0D Se 1.09408(14) 0.29249(7) 0.61500(6) 0.0172(4) Uani 1 1 d . . . . .
Se0E Se 0.79138(13) 0.43074(6) 0.29071(6) 0.0167(4) Uani 1 1 d . . . . .
Se0F Se 0.32868(13) 0.28967(7) 0.36694(6) 0.0173(4) Uani 1 1 d . . . . .
Se0G Se 0.11190(14) 0.17391(6) 0.26254(6) 0.0170(4) Uani 1 1 d . . . . .
Se0H Se 0.29335(13) 0.30975(7) 0.21103(6) 0.0178(4) Uani 1 1 d . . . . .
Se0I Se 1.14072(13) 0.42956(6) 0.29969(7) 0.0196(4) Uani 1 1 d . . . . .
Se0J Se 0.47102(14) 0.42992(7) 0.29526(7) 0.0235(4) Uani 1 1 d . . . . .
Se0K Se 0.73247(14) 0.26984(7) 0.58048(6) 0.0216(4) Uani 1 1 d . . . . .
Se0L Se 0.58443(14) 0.33906(7) 0.17260(6) 0.0217(4) Uani 1 1 d . . . . .
Se0M Se 0.62382(14) 0.27967(7) 0.32456(6) 0.0227(4) Uani 1 1 d . . . . .
Se0N Se 0.91781(16) 0.26348(7) 0.47083(6) 0.0250(4) Uani 1 1 d . . . . .
Se0O Se 0.76481(14) 0.18516(7) 0.22234(7) 0.0244(4) Uani 1 1 d . . . . .
Se0P Se 0.93952(16) 0.13051(7) 0.57579(7) 0.0270(4) Uani 1 1 d . . . . .
Se0Q Se 0.81518(16) 0.13278(7) 0.36123(7) 0.0309(5) Uani 1 1 d . . . . .
Se0R Se 0.91385(19) 0.09073(8) 0.49457(7) 0.0370(5) 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'
In In -0.7276 1.3100 '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'
Se Se -0.0929 2.2259 '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
Se0G In01 Se0F 122.58(6) . . ?
Se0G In01 Se0B 111.27(6) . 1_455 ?
Se0F In01 Se0B 101.07(6) . 1_455 ?
Se0G In01 Se0A 106.62(6) . 1_455 ?
Se0F In01 Se0A 109.47(6) . 1_455 ?
Se0B In01 Se0A 104.47(6) 1_455 1_455 ?
Se0H In02 Se0G 113.88(7) . . ?
Se0H In02 Se0D 103.70(6) . 4_465 ?
Se0G In02 Se0D 104.88(6) . 4_465 ?
Se0H In02 Se0C 106.51(6) . . ?
Se0G In02 Se0C 120.80(6) . . ?
Se0D In02 Se0C 105.41(6) 4_465 . ?
Se0E In03 Se0I 109.77(6) . . ?
Se0E In03 Se0A 105.70(6) . . ?
Se0I In03 Se0A 109.05(7) . . ?
Se0E In03 Se0C 113.25(6) . 1_655 ?
Se0I In03 Se0C 108.56(6) . 1_655 ?
Se0A In03 Se0C 110.42(6) . 1_655 ?
Se0N In04 Se0D 109.37(7) . . ?
Se0N In04 Se0K 103.58(7) . . ?
Se0D In04 Se0K 113.49(6) . . ?
Se0N In04 Se0P 110.26(7) . . ?
Se0D In04 Se0P 113.38(7) . . ?
Se0K In04 Se0P 106.30(7) . . ?
Se0J In05 Se0H 103.87(6) . . ?
Se0J In05 Se0I 101.32(6) . 1_455 ?
Se0H In05 Se0I 114.90(7) . 1_455 ?
Se0J In05 Se0F 116.33(7) . . ?
Se0H In05 Se0F 110.01(6) . . ?
Se0I In05 Se0F 110.23(6) 1_455 . ?
Se0J In06 Se0L 117.26(7) . . ?
Se0J In06 Se0M 102.87(6) . . ?
Se0L In06 Se0M 113.82(7) . . ?
Se0J In06 Se0E 96.71(6) . . ?
Se0L In06 Se0E 112.38(6) . . ?
Se0M In06 Se0E 112.36(7) . . ?
Se0L In07 Se0O 117.13(7) . . ?
Se0L In07 Se0K 110.81(7) . 4_565 ?
Se0O In07 Se0K 101.05(7) . 4_565 ?
Se0L In07 Se0C 109.87(7) . 1_655 ?
Se0O In07 Se0C 108.38(7) . 1_655 ?
Se0K In07 Se0C 109.10(6) 4_565 1_655 ?
Se0M In08 Se0O 109.58(7) . . ?
Se0M In08 Se0Q 110.87(7) . . ?
Se0O In08 Se0Q 100.63(7) . . ?
Se0M In08 Se0A 103.72(7) . . ?
Se0O In08 Se0A 122.40(7) . . ?
Se0Q In08 Se0A 109.60(7) . . ?
Se0Q In09 Se0B 114.02(7) . . ?
Se0Q In09 Se0N 115.39(7) . . ?
Se0B In09 Se0N 111.26(7) . . ?
Se0Q In09 Se0R 93.54(7) . . ?
Se0B In09 Se0R 113.80(7) . . ?
Se0N In09 Se0R 107.54(7) . . ?
In03 Se0A In08 105.24(7) . . ?
In03 Se0A In01 108.70(6) . 1_655 ?
In08 Se0A In01 104.51(6) . 1_655 ?
In09 Se0B In01 100.02(6) . 1_655 ?
In02 Se0C In03 102.85(6) . 1_455 ?
In02 Se0C In07 107.08(6) . 1_455 ?
In03 Se0C In07 108.11(6) 1_455 1_455 ?
In04 Se0D In02 101.97(6) . 4_666 ?
In03 Se0E In06 104.60(6) . . ?
In01 Se0F In05 102.07(7) . . ?
In01 Se0G In02 98.80(6) . . ?
In02 Se0H In05 104.88(6) . . ?
In03 Se0I In05 106.23(6) . 1_655 ?
In05 Se0J In06 100.51(6) . . ?
In04 Se0K In07 97.88(7) . 4_566 ?
In07 Se0L In06 102.04(7) . . ?
In08 Se0M In06 104.64(7) . . ?
In04 Se0N In09 101.61(7) . . ?
In08 Se0O In07 103.38(7) . . ?
Se0R Se0P In04 105.91(8) . . ?
In08 Se0Q In09 96.99(7) . . ?
Se0P Se0R In09 107.35(8) . . ?
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
In01 Se0G 2.5231(19) . ?
In01 Se0F 2.5427(19) . ?
In01 Se0B 2.5861(18) 1_455 ?
In01 Se0A 2.6380(18) 1_455 ?
In02 Se0H 2.5393(19) . ?
In02 Se0G 2.5497(18) . ?
In02 Se0D 2.5785(19) 4_465 ?
In02 Se0C 2.6184(18) . ?
In03 Se0E 2.5185(18) . ?
In03 Se0I 2.5397(19) . ?
In03 Se0A 2.6085(18) . ?
In03 Se0C 2.6255(19) 1_655 ?
In04 Se0N 2.552(2) . ?
In04 Se0D 2.5568(19) . ?
In04 Se0K 2.5717(19) . ?
In04 Se0P 2.615(2) . ?
In05 Se0J 2.5472(18) . ?
In05 Se0H 2.5643(19) . ?
In05 Se0I 2.5858(18) 1_455 ?
In05 Se0F 2.5853(19) . ?
In06 Se0J 2.5693(19) . ?
In06 Se0L 2.573(2) . ?
In06 Se0M 2.581(2) . ?
In06 Se0E 2.5855(19) . ?
In07 Se0L 2.5336(19) . ?
In07 Se0O 2.552(2) . ?
In07 Se0K 2.579(2) 4_565 ?
In07 Se0C 2.6559(19) 1_655 ?
In08 Se0M 2.544(2) . ?
In08 Se0O 2.549(2) . ?
In08 Se0Q 2.552(2) . ?
In08 Se0A 2.6336(19) . ?
In09 Se0Q 2.556(2) . ?
In09 Se0B 2.5618(19) . ?
In09 Se0N 2.569(2) . ?
In09 Se0R 2.588(2) . ?
Se0A In01 2.6380(18) 1_655 ?
Se0B In01 2.5859(18) 1_655 ?
Se0C In03 2.6254(19) 1_455 ?
Se0C In07 2.6558(19) 1_455 ?
Se0D In02 2.5784(19) 4_666 ?
Se0I In05 2.5857(18) 1_655 ?
Se0K In07 2.579(2) 4_566 ?
Se0P Se0R 2.375(3) . ?
