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#$Date: 2022-05-12 01:09:57 +0300 (Thu, 12 May 2022) $
#$Revision: 275344 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/69/1566951.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_1566951
loop_
_publ_author_name
'Liao, Xi'
'Cui, Feng-Chao'
'He, Jiang-Hua'
'Ren, Wei-Min'
'Lu, Xiao-Bing'
'Zhang, Yue-Tao'
_publ_section_title
;
 A sustainable approach for the synthesis of recyclable cyclic CO2-based
 polycarbonates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01387H
_journal_year                    2022
_chemical_formula_moiety         'C38 H40 N4 Zn2'
_chemical_formula_sum            'C38 H40 N4 Zn2'
_chemical_formula_weight         683.48
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-26 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.9760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9337(4)
_cell_length_b                   16.6716(7)
_cell_length_c                   9.6093(4)
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      3.09
_cell_volume                     1730.15(12)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0281
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24441
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.312
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    1.417
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0435
_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)+(0.0315P)²+4.6868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3869
_reflns_number_total             4301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01387h2.cif
_cod_data_source_block           xixi-1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566951
_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, 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
Zn1 Zn 0.71347(3) 0.99870(2) 0.55381(3) 0.02071(10) Uani 1 1 d . . . . .
N2 N 0.66861(19) 0.88774(12) 0.6032(2) 0.0170(4) Uani 1 1 d . . . . .
N1 N 0.62819(19) 0.99345(13) 0.3590(2) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.5151(2) 0.87250(15) 0.3956(3) 0.0182(5) Uani 1 1 d . . . . .
H3A H 0.4406 0.8445 0.3622 0.022 Uiso 1 1 calc R U . . .
C4 C 0.5849(2) 0.84376(15) 0.5221(3) 0.0172(5) Uani 1 1 d . . . . .
C2 C 0.5435(2) 0.93803(15) 0.3134(3) 0.0172(5) Uani 1 1 d . . . . .
C5 C 0.4735(2) 0.94307(16) 0.1652(3) 0.0214(5) Uani 1 1 d . . . . .
H5A H 0.4152 0.8982 0.1484 0.032 Uiso 1 1 calc R U . . .
H5B H 0.4279 0.9938 0.1531 0.032 Uiso 1 1 calc R U . . .
H5C H 0.5321 0.9405 0.0979 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5594(2) 0.75776(16) 0.5613(3) 0.0221(5) Uani 1 1 d . . . . .
H6A H 0.4953 0.7348 0.4897 0.033 Uiso 1 1 calc R U . . .
H6B H 0.6355 0.7261 0.5663 0.033 Uiso 1 1 calc R U . . .
H6C H 0.5310 0.7569 0.6531 0.033 Uiso 1 1 calc R U . . .
C10 C 0.8069(2) 1.14603(15) 0.1002(2) 0.0164(4) Uani 1 1 d . . . . .
C16 C 0.9777(2) 0.81094(14) 0.8914(3) 0.0164(4) Uani 1 1 d . . . . .
C19 C 0.8923(2) 1.19781(15) 0.0276(3) 0.0180(5) Uani 1 1 d . . . . .
H19A H 0.8900 1.1801 -0.0711 0.022 Uiso 1 1 calc R U . . .
H19B H 0.8657 1.2546 0.0271 0.022 Uiso 1 1 calc R U . . .
C14 C 0.7877(2) 0.88800(15) 0.8397(3) 0.0185(5) Uani 1 1 d . . . . .
H14A H 0.7324 0.9263 0.8687 0.022 Uiso 1 1 calc R U . . .
C11 C 0.8065(2) 1.06290(15) 0.0821(3) 0.0195(5) Uani 1 1 d . . . . .
H11A H 0.8507 1.0402 0.0141 0.023 Uiso 1 1 calc R U . . .
C8 C 0.6742(2) 1.12782(16) 0.2782(3) 0.0222(5) Uani 1 1 d . . . . .
H8A H 0.6281 1.1506 0.3444 0.027 Uiso 1 1 calc R U . . .
C9 C 0.7380(2) 1.17751(15) 0.1975(3) 0.0216(5) Uani 1 1 d . . . . .
H9A H 0.7344 1.2340 0.2091 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7606(2) 0.85273(15) 0.7066(3) 0.0169(5) Uani 1 1 d . . . . .
C15 C 0.8953(2) 0.86738(14) 0.9304(3) 0.0174(5) Uani 1 1 d . . . . .
H15A H 0.9128 0.8922 1.0202 0.021 Uiso 1 1 calc R U . . .
C7 C 0.6778(2) 1.04470(15) 0.2622(2) 0.0158(4) Uani 1 1 d . . . . .
C12 C 0.7431(2) 1.01283(15) 0.1613(3) 0.0194(5) Uani 1 1 d . . . . .
H12A H 0.7441 0.9565 0.1468 0.023 Uiso 1 1 calc R U . . .
C17 C 0.9443(2) 0.77108(16) 0.7634(3) 0.0221(5) Uani 1 1 d . . . . .
H17A H 0.9953 0.7289 0.7386 0.027 Uiso 1 1 calc R U . . .
C18 C 0.8383(2) 0.79179(16) 0.6719(3) 0.0222(5) Uani 1 1 d . . . . .
H18A H 0.8183 0.7643 0.5847 0.027 Uiso 1 1 calc R U . . .
C1 C 0.8357(3) 1.07151(18) 0.6569(3) 0.0294(6) Uani 1 1 d . . . . .
H1A H 0.8561 1.0537 0.7550 0.044 Uiso 1 1 calc R U . . .
H1B H 0.9108 1.0714 0.6131 0.044 Uiso 1 1 calc R U . . .
H1C H 0.8015 1.1259 0.6544 0.044 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'
Zn Zn 0.2839 1.4301 '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
C1 Zn1 N1 134.22(11) . . ?
C1 Zn1 N2 129.07(11) . . ?
N1 Zn1 N2 95.05(9) . . ?
C4 N2 C13 122.1(2) . . ?
C4 N2 Zn1 123.15(17) . . ?
C13 N2 Zn1 111.94(15) . . ?
C2 N1 C7 121.0(2) . . ?
C2 N1 Zn1 123.19(17) . . ?
C7 N1 Zn1 114.99(15) . . ?
C2 C3 C4 127.4(2) . . ?
N2 C4 C3 123.2(2) . . ?
N2 C4 C6 120.8(2) . . ?
C3 C4 C6 115.9(2) . . ?
N1 C2 C3 123.7(2) . . ?
N1 C2 C5 119.6(2) . . ?
C3 C2 C5 116.6(2) . . ?
C9 C10 C11 117.8(2) . . ?
C9 C10 C19 122.0(2) . . ?
C11 C10 C19 119.8(2) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C19 120.1(2) . 3_776 ?
C15 C16 C19 121.3(2) . 3_776 ?
C16 C19 C10 107.66(19) 3_776 . ?
C15 C14 C13 120.4(2) . . ?
C12 C11 C10 121.4(2) . . ?
C9 C8 C7 120.2(2) . . ?
C10 C9 C8 121.3(2) . . ?
C14 C13 C18 118.3(2) . . ?
C14 C13 N2 119.5(2) . . ?
C18 C13 N2 121.4(2) . . ?
C14 C15 C16 121.1(2) . . ?
C12 C7 C8 118.7(2) . . ?
C12 C7 N1 120.7(2) . . ?
C8 C7 N1 120.1(2) . . ?
C11 C12 C7 120.4(2) . . ?
C18 C17 C16 121.3(2) . . ?
C17 C18 C13 120.6(2) . . ?
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
Zn1 C1 1.957(3) . ?
Zn1 N1 1.959(2) . ?
Zn1 N2 1.990(2) . ?
N2 C4 1.327(3) . ?
N2 C13 1.424(3) . ?
N1 C2 1.333(3) . ?
N1 C7 1.430(3) . ?
C3 C2 1.411(3) . ?
C3 C4 1.414(3) . ?
C4 C6 1.519(3) . ?
C2 C5 1.510(3) . ?
C10 C9 1.391(3) . ?
C10 C11 1.397(3) . ?
C10 C19 1.519(3) . ?
C16 C17 1.395(3) . ?
C16 C15 1.394(3) . ?
C16 C19 1.517(3) 3_776 ?
C19 C16 1.517(3) 3_776 ?
C14 C15 1.393(4) . ?
C14 C13 1.397(3) . ?
C11 C12 1.386(3) . ?
C8 C9 1.394(4) . ?
C8 C7 1.395(3) . ?
C13 C18 1.398(3) . ?
C7 C12 1.397(3) . ?
C17 C18 1.385(4) . ?
