#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:06:55 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257942 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558285.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_1558285
loop_
_publ_author_name
'Hu, Xiaofan'
'Mu, Hongliang'
'Miao, Jie'
'Lu, Yao'
'Wang, Xianwei'
'Meng, Xiangsheng'
'Wang, Zhen'
'Yan, Jingling'
_publ_section_title
;
 Synthesis and gas separation performance of intrinsically microporous
 polyimides derived from sterically hindered binaphthalenetetracarboxylic
 dianhydride
;
_journal_issue                   25
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4172
_journal_page_last               4179
_journal_paper_doi               10.1039/D0PY00594K
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C46 H40 N2 O6'
_chemical_formula_weight         716.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-11 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.893(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5498(14)
_cell_length_b                   9.3561(10)
_cell_length_c                   20.332(2)
_cell_measurement_reflns_used    2640
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.6415
_cell_measurement_theta_min      2.3972
_cell_volume                     2381.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13242
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.349
_diffrn_reflns_theta_min         1.852
_exptl_absorpt_coefficient_mu    0.066
_exptl_crystal_colour            clorless
_exptl_crystal_density_diffrn    0.999
_exptl_crystal_description       plate
_exptl_crystal_F_000             756
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0540
_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/[σ²(Fo²)+(0.0909P)²+0.0826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3288
_reflns_number_total             4855
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0py00594k2.cif
_cod_data_source_block           hx_sq
_cod_depositor_comments
;Adding full bibliography for 1558285.cif.

 Adding full bibliography for 1558285.cif.
;
_cod_original_cell_volume        2381.8(5)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               1558285
_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, -y, -z'
'x-1/2, -y, 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
O3 O 0.14220(11) 0.40426(13) 0.70676(7) 0.0478(4) Uani 1 1 d . . . . .
C10 C 0.19988(14) 0.19713(17) 0.76815(9) 0.0347(4) Uani 1 1 d . . . . .
C8 C 0.04141(14) 0.33394(19) 0.79705(9) 0.0372(4) Uani 1 1 d . . . . .
O1 O 0.37036(11) -0.29357(15) 0.88809(8) 0.0547(4) Uani 1 1 d . . . . .
C12 C 0.25257(14) -0.02162(18) 0.83283(9) 0.0370(4) Uani 1 1 d . . . . .
H12 H 0.3132 -0.0341 0.8096 0.044 Uiso 1 1 calc R U . . .
C6 C 0.09106(14) 0.11257(18) 0.85604(9) 0.0366(4) Uani 1 1 d . . . . .
C9 C 0.12769(15) 0.30794(18) 0.75626(9) 0.0371(4) Uani 1 1 d . . . . .
C11 C 0.18198(14) 0.09482(18) 0.81806(9) 0.0350(4) Uani 1 1 d . . . . .
C7 C 0.02538(14) 0.23475(19) 0.84491(9) 0.0399(4) Uani 1 1 d . . . . .
H7 H -0.0313 0.2481 0.8714 0.048 Uiso 1 1 calc R U . . .
C3 C 0.22990(14) -0.11398(18) 0.88132(9) 0.0373(4) Uani 1 1 d . . . . .
O2 O 0.07178(12) -0.24470(16) 1.00447(8) 0.0624(5) Uani 1 1 d . . . . .
C2 C 0.13645(16) -0.2190(2) 0.96477(10) 0.0426(5) Uani 1 1 d . . . . .
C4 C 0.13864(15) -0.09840(18) 0.91748(9) 0.0384(4) Uani 1 1 d . . . . .
C18 C 0.24971(15) -0.43657(19) 0.98663(9) 0.0385(4) Uani 1 1 d . . . . .
C5 C 0.07024(15) 0.0124(2) 0.90605(9) 0.0414(5) Uani 1 1 d . . . . .
H5 H 0.0107 0.0226 0.9305 0.050 Uiso 1 1 calc R U . . .
N1 N 0.22604(12) -0.30291(15) 0.95401(8) 0.0404(4) Uani 1 1 d . . . . .
C1 C 0.28841(15) -0.2441(2) 0.90561(10) 0.0395(4) Uani 1 1 d . . . . .
C14 C -0.02647(16) 0.4707(2) 0.78928(11) 0.0474(5) Uani 1 1 d . . . . .
C23 C 0.17253(17) -0.5426(2) 0.98451(11) 0.0498(5) Uani 1 1 d . . . . .
H23 H 0.1052 -0.5260 0.9639 0.060 Uiso 1 1 calc R U . . .
C19 C 0.34889(16) -0.4599(2) 1.01797(10) 0.0496(5) Uani 1 1 d . . . . .
H19 H 0.3998 -0.3875 1.0203 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3722(2) -0.5914(3) 1.04593(12) 0.0636(6) Uani 1 1 d . . . . .
H20 H 0.4393 -0.6085 1.0667 0.076 Uiso 1 1 calc R U . . .
C17 C -0.1094(2) 0.4758(3) 0.84093(14) 0.0771(8) Uani 1 1 d . . . . .
H17A H -0.1561 0.3948 0.8354 0.116 Uiso 1 1 calc R U . . .
H17B H -0.1504 0.5622 0.8356 0.116 Uiso 1 1 calc R U . . .
H17C H -0.0738 0.4738 0.8842 0.116 Uiso 1 1 calc R U . . .
C22 C 0.1966(2) -0.6727(2) 1.01330(13) 0.0634(6) Uani 1 1 d . . . . .
H22 H 0.1452 -0.7444 1.0125 0.076 Uiso 1 1 calc R U . . .
C16 C -0.0858(2) 0.4791(3) 0.72122(13) 0.0757(8) Uani 1 1 d . . . . .
H16A H -0.0351 0.4890 0.6882 0.114 Uiso 1 1 calc R U . . .
H16B H -0.1328 0.5602 0.7195 0.114 Uiso 1 1 calc R U . . .
H16C H -0.1267 0.3935 0.7132 0.114 Uiso 1 1 calc R U . . .
C13 C 0.1356(2) 0.3499(3) 0.64081(11) 0.0720(7) Uani 1 1 d . . . . .
H13A H 0.2058 0.3259 0.6284 0.108 Uiso 1 1 calc R U . . .
H13B H 0.1051 0.4213 0.6113 0.108 Uiso 1 1 calc R U . . .
H13C H 0.0914 0.2661 0.6385 0.108 Uiso 1 1 calc R U . . .
C21 C 0.2961(2) -0.6970(3) 1.04304(13) 0.0707(7) Uani 1 1 d . . . . .
H21 H 0.3124 -0.7860 1.0615 0.085 Uiso 1 1 calc R U . . .
C15 C 0.0465(2) 0.6015(2) 0.79986(14) 0.0724(7) Uani 1 1 d . . . . .
H15A H 0.0858 0.5942 0.8419 0.109 Uiso 1 1 calc R U . . .
H15B H 0.0039 0.6868 0.7987 0.109 Uiso 1 1 calc R U . . .
H15C H 0.0955 0.6053 0.7656 0.109 Uiso 1 1 calc R U . . .
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'
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
C9 O3 C13 116.86(15) . . ?
C9 C10 C11 119.59(16) . . ?
C9 C10 C10 118.26(14) . 2_556 ?
C11 C10 C10 121.90(14) . 2_556 ?
C7 C8 C9 116.79(16) . . ?
C7 C8 C14 121.96(17) . . ?
C9 C8 C14 121.19(17) . . ?
C3 C12 C11 118.88(17) . . ?
C3 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C7 C6 C5 120.86(17) . . ?
C7 C6 C11 118.93(16) . . ?
C5 C6 C11 120.15(16) . . ?
O3 C9 C10 120.07(16) . . ?
O3 C9 C8 117.22(15) . . ?
C10 C9 C8 122.53(16) . . ?
C12 C11 C10 122.61(16) . . ?
C12 C11 C6 118.88(16) . . ?
C10 C11 C6 118.49(15) . . ?
C8 C7 C6 123.21(17) . . ?
C8 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
C12 C3 C4 122.10(16) . . ?
C12 C3 C1 129.74(17) . . ?
C4 C3 C1 108.15(15) . . ?
O2 C2 N1 125.18(18) . . ?
O2 C2 C4 128.88(17) . . ?
N1 C2 C4 105.94(15) . . ?
C5 C4 C3 121.13(17) . . ?
C5 C4 C2 130.77(17) . . ?
C3 C4 C2 108.10(15) . . ?
C19 C18 C23 120.62(18) . . ?
C19 C18 N1 120.23(17) . . ?
C23 C18 N1 119.12(17) . . ?
C4 C5 C6 118.82(17) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C2 N1 C1 112.32(15) . . ?
C2 N1 C18 123.96(15) . . ?
C1 N1 C18 123.68(15) . . ?
O1 C1 N1 125.61(17) . . ?
O1 C1 C3 128.95(17) . . ?
N1 C1 C3 105.42(15) . . ?
C16 C14 C17 107.94(19) . . ?
C16 C14 C15 109.6(2) . . ?
C17 C14 C15 107.8(2) . . ?
C16 C14 C8 111.59(18) . . ?
C17 C14 C8 110.71(17) . . ?
C15 C14 C8 109.11(17) . . ?
C22 C23 C18 119.2(2) . . ?
C22 C23 H23 120.4 . . ?
C18 C23 H23 120.4 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C22 C21 C20 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
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
O3 C9 1.372(2) . ?
O3 C13 1.431(3) . ?
C10 C9 1.387(2) . ?
C10 C11 1.424(2) . ?
C10 C10 1.501(3) 2_556 ?
C8 C7 1.369(3) . ?
C8 C9 1.429(3) . ?
C8 C14 1.539(3) . ?
O1 C1 1.204(2) . ?
C12 C3 1.356(2) . ?
C12 C11 1.423(2) . ?
C12 H12 0.9300 . ?
C6 C7 1.418(2) . ?
C6 C5 1.420(3) . ?
C6 C11 1.430(2) . ?
C7 H7 0.9300 . ?
C3 C4 1.410(2) . ?
C3 C1 1.489(3) . ?
O2 C2 1.207(2) . ?
C2 N1 1.401(2) . ?
C2 C4 1.484(3) . ?
C4 C5 1.356(2) . ?
C18 C19 1.377(3) . ?
C18 C23 1.385(3) . ?
C18 N1 1.437(2) . ?
C5 H5 0.9300 . ?
N1 C1 1.410(2) . ?
C14 C16 1.528(3) . ?
C14 C17 1.529(3) . ?
C14 C15 1.535(3) . ?
C23 C22 1.376(3) . ?
C23 H23 0.9300 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.373(3) . ?
C20 H20 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C22 C21 1.369(4) . ?
C22 H22 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C21 H21 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
