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#$Date: 2021-04-14 10:11:04 +0300 (Wed, 14 Apr 2021) $
#$Revision: 264121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/17/1561713.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_1561713
loop_
_publ_author_name
'Li, Liang'
'Wang, Zihao'
'Chen, Qiang'
'Zhou, Xinhui'
'yang, Tao'
'Zhao, Qiang'
'Huang, Wei'
_publ_section_title
;
 Coordination polymers assembled from semirigid fluorene-based ligand: A
 couple of enantiomers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              47
_journal_page_last               52
_journal_paper_doi               10.1016/j.jssc.2015.08.003
_journal_volume                  231
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C32 H27 N O5 Zn'
_chemical_formula_weight         570.92
_space_group_IT_number           41
_space_group_name_Hall           'A 2 -2ab'
_space_group_name_H-M_alt        'A e a 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A e a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.6909(8)
_cell_length_b                   43.795(2)
_cell_length_c                   7.7177(4)
_cell_measurement_reflns_used    1875
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      2.1
_cell_volume                     5303.5(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14824
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.9093
_exptl_absorpt_correction_T_min  0.8925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0358P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                4647
_reflns_number_total             5677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-231-47.cif
_cod_data_source_block           Zn-1062087
_cod_original_cell_volume        5303.4(5)
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               1561713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.328439(19) 0.570646(6) 0.91121(5) 0.03337(10) Uani 1 1 d . . .
C1 C 0.3252(3) 0.51488(7) 0.9694(4) 0.0477(9) Uani 1 1 d . . .
C2 C 0.3307(2) 0.48099(7) 0.9941(4) 0.0355(7) Uani 1 1 d . . .
C3 C 0.40208(19) 0.46524(6) 0.9368(4) 0.0372(7) Uani 1 1 d . . .
H3 H 0.4460 0.4758 0.8826 0.045 Uiso 1 1 calc R . .
C4 C 0.4088(2) 0.43402(6) 0.9592(4) 0.0344(7) Uani 1 1 d . . .
H4 H 0.4564 0.4238 0.9170 0.041 Uiso 1 1 calc R . .
C5 C 0.2669(2) 0.46497(6) 1.0762(4) 0.0422(8) Uani 1 1 d . . .
H5 H 0.2188 0.4753 1.1153 0.051 Uiso 1 1 calc R . .
C6 C 0.2732(2) 0.43387(6) 1.1015(4) 0.0386(7) Uani 1 1 d . . .
H6 H 0.2292 0.4235 1.1571 0.046 Uiso 1 1 calc R . .
C7 C 0.34484(18) 0.41763(6) 1.0445(4) 0.0280(6) Uani 1 1 d . . .
C8 C 0.35142(18) 0.38431(6) 1.0731(4) 0.0283(6) Uani 1 1 d . . .
C9 C 0.31532(18) 0.37115(6) 1.2202(4) 0.0321(7) Uani 1 1 d . . .
H9 H 0.2901 0.3837 1.3027 0.039 Uiso 1 1 calc R . .
C10 C 0.31608(19) 0.33986(6) 1.2467(4) 0.0309(7) Uani 1 1 d . . .
H10 H 0.2920 0.3314 1.3458 0.037 Uiso 1 1 calc R . .
C11 C 0.35354(18) 0.32146(6) 1.1222(4) 0.0270(6) Uani 1 1 d . . .
C12 C 0.39360(18) 0.33405(6) 0.9771(4) 0.0282(6) Uani 1 1 d . . .
C13 C 0.39359(17) 0.36521(6) 0.9524(4) 0.0294(6) Uani 1 1 d . . .
H13 H 0.4211 0.3737 0.8571 0.035 Uiso 1 1 calc R . .
C14 C 0.42997(18) 0.30901(6) 0.8612(3) 0.0315(7) Uani 1 1 d . . .
C15 C 0.52725(19) 0.30968(7) 0.8637(4) 0.0440(8) Uani 1 1 d . . .
H15A H 0.5470 0.3292 0.8234 0.066 Uiso 1 1 d R . .
H15B H 0.5490 0.2939 0.7896 0.066 Uiso 1 1 d R . .
H15C H 0.5470 0.3064 0.9800 0.066 Uiso 1 1 d R . .
C16 C 0.3983(2) 0.31136(7) 0.6726(4) 0.0415(8) Uani 1 1 d . . .
H16A H 0.3374 0.3095 0.6701 0.062 Uiso 1 1 d R . .
H16B H 0.4234 0.2953 0.6050 0.062 Uiso 1 1 d R . .
H16C H 0.4146 0.3308 0.6252 0.062 Uiso 1 1 d R . .
C17 C 0.39575(17) 0.28046(6) 0.9515(4) 0.0289(7) Uani 1 1 d . . .
C18 C 0.35455(18) 0.28806(6) 1.1055(4) 0.0273(6) Uani 1 1 d . . .
C19 C 0.31587(18) 0.26586(6) 1.2070(4) 0.0320(7) Uani 1 1 d . . .
H19 H 0.2899 0.2710 1.3113 0.038 Uiso 1 1 calc R . .
C20 C 0.31699(19) 0.23586(6) 1.1489(4) 0.0334(7) Uani 1 1 d . . .
H20 H 0.2904 0.2208 1.2144 0.040 Uiso 1 1 calc R . .
C21 C 0.39841(17) 0.25026(5) 0.8981(5) 0.0318(6) Uani 1 1 d . . .
H21 H 0.4278 0.2450 0.7978 0.038 Uiso 1 1 calc R . .
C22 C 0.35731(19) 0.22782(6) 0.9939(4) 0.0303(6) Uani 1 1 d . . .
C23 C 0.35199(17) 0.19551(5) 0.9324(4) 0.0284(6) Uani 1 1 d . . .
C24 C 0.4175(2) 0.18205(6) 0.8370(4) 0.0350(7) Uani 1 1 d . . .
H24 H 0.4673 0.1930 0.8165 0.042 Uiso 1 1 calc R . .
C25 C 0.4094(2) 0.15272(6) 0.7725(4) 0.0340(7) Uani 1 1 d . . .
H25 H 0.4534 0.1443 0.7074 0.041 Uiso 1 1 calc R . .
C26 C 0.27909(19) 0.17835(6) 0.9640(4) 0.0353(7) Uani 1 1 d . . .
H26 H 0.2348 0.1868 1.0280 0.042 Uiso 1 1 calc R . .
C27 C 0.27125(18) 0.14886(5) 0.9018(5) 0.0346(6) Uani 1 1 d . . .
H27 H 0.2222 0.1377 0.9254 0.042 Uiso 1 1 calc R . .
C28 C 0.33639(19) 0.13580(6) 0.8039(4) 0.0284(6) Uani 1 1 d . . .
C29 C 0.32395(19) 0.10507(6) 0.7239(4) 0.0305(7) Uani 1 1 d . . .
C30 C 0.4121(2) 0.56521(8) 0.5944(5) 0.0490(9) Uani 1 1 d . . .
H30 H 0.3706 0.5501 0.5896 0.059 Uiso 1 1 calc R . .
C31 C 0.5362(3) 0.58825(13) 0.4726(6) 0.0971(17) Uani 1 1 d . . .
H31A H 0.5226 0.6039 0.5555 0.146 Uiso 1 1 d R . .
H31B H 0.5406 0.5972 0.3593 0.146 Uiso 1 1 d R . .
H31C H 0.5894 0.5789 0.5032 0.146 Uiso 1 1 d R . .
C32 C 0.4683(4) 0.54301(12) 0.3340(6) 0.1052(19) Uani 1 1 d . . .
H32A H 0.4200 0.5299 0.3503 0.158 Uiso 1 1 d R . .
H32B H 0.5196 0.5311 0.3356 0.158 Uiso 1 1 d R . .
H32C H 0.4635 0.5533 0.2245 0.158 Uiso 1 1 d R . .
N1 N 0.4701(2) 0.56545(8) 0.4720(4) 0.0569(8) Uani 1 1 d . . .
O1 O 0.38762(17) 0.52904(4) 0.9119(5) 0.0661(7) Uani 1 1 d . . .
O2 O 0.2587(2) 0.52881(5) 1.0029(4) 0.0700(8) Uani 1 1 d . . .
O3 O 0.27281(15) 0.08647(4) 0.7869(3) 0.0476(6) Uani 1 1 d . . .
O4 O 0.36600(14) 0.09981(4) 0.5869(3) 0.0370(5) Uani 1 1 d . . .
O5 O 0.40846(15) 0.58368(5) 0.7160(3) 0.0484(6) 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'
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'
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
O4 Zn1 O3 110.45(9) 5 7_554
O4 Zn1 O5 98.27(9) 5 .
O3 Zn1 O5 92.18(11) 7_554 .
O4 Zn1 O1 116.34(12) 5 .
O3 Zn1 O1 132.61(11) 7_554 .
O5 Zn1 O1 88.39(12) . .
O4 Zn1 O2 117.47(9) 5 .
O3 Zn1 O2 92.71(10) 7_554 .
O5 Zn1 O2 139.37(9) . .
O1 Zn1 O2 59.59(11) . .
O4 Zn1 C1 121.56(10) 5 .
O3 Zn1 C1 114.53(11) 7_554 .
O5 Zn1 C1 114.88(11) . .
O1 Zn1 C1 29.84(11) . .
O2 Zn1 C1 29.75(11) . .
O2 C1 O1 119.6(3) . .
O2 C1 C2 120.7(4) . .
O1 C1 C2 119.7(3) . .
O2 C1 Zn1 64.52(18) . .
O1 C1 Zn1 55.12(16) . .
C2 C1 Zn1 174.6(3) . .
C5 C2 C3 118.7(3) . .
C5 C2 C1 121.5(3) . .
C3 C2 C1 119.9(3) . .
C4 C3 C2 120.9(3) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C7 120.8(3) . .
C3 C4 H4 119.6 . .
C7 C4 H4 119.6 . .
C2 C5 C6 121.1(3) . .
C2 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C7 120.9(3) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C4 C7 C6 117.6(3) . .
C4 C7 C8 121.8(3) . .
C6 C7 C8 120.7(3) . .
C9 C8 C13 118.8(2) . .
C9 C8 C7 120.0(3) . .
C13 C8 C7 121.2(3) . .
C10 C9 C8 121.7(3) . .
C10 C9 H9 119.2 . .
C8 C9 H9 119.2 . .
C11 C10 C9 118.5(3) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
C10 C11 C12 121.1(3) . .
C10 C11 C18 130.1(3) . .
C12 C11 C18 108.6(2) . .
C13 C12 C11 120.1(3) . .
C13 C12 C14 129.1(3) . .
C11 C12 C14 110.7(2) . .
C12 C13 C8 119.6(3) . .
C12 C13 H13 120.2 . .
C8 C13 H13 120.2 . .
C12 C14 C15 110.7(2) . .
C12 C14 C17 100.9(2) . .
C15 C14 C17 111.2(2) . .
C12 C14 C16 112.6(2) . .
C15 C14 C16 109.4(3) . .
C17 C14 C16 111.8(2) . .
C14 C15 H15A 109.6 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.3 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.4 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C21 C17 C18 119.7(3) . .
C21 C17 C14 129.4(3) . .
C18 C17 C14 110.9(2) . .
C19 C18 C17 121.1(3) . .
C19 C18 C11 130.1(3) . .
C17 C18 C11 108.5(2) . .
C18 C19 C20 118.4(3) . .
C18 C19 H19 120.8 . .
C20 C19 H19 120.8 . .
C19 C20 C22 121.4(3) . .
C19 C20 H20 119.3 . .
C22 C20 H20 119.3 . .
C17 C21 C22 120.2(3) . .
C17 C21 H21 119.9 . .
C22 C21 H21 119.9 . .
C21 C22 C20 119.2(3) . .
C21 C22 C23 121.8(3) . .
C20 C22 C23 119.0(3) . .
C26 C23 C24 118.1(2) . .
C26 C23 C22 120.1(3) . .
C24 C23 C22 121.8(3) . .
C25 C24 C23 121.0(3) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C24 C25 C28 120.6(3) . .
C24 C25 H25 119.7 . .
C28 C25 H25 119.7 . .
C27 C26 C23 121.1(3) . .
C27 C26 H26 119.4 . .
C23 C26 H26 119.4 . .
C26 C27 C28 120.4(3) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C25 C28 C27 118.8(3) . .
C25 C28 C29 121.2(3) . .
C27 C28 C29 119.9(3) . .
O3 C29 O4 122.9(3) . .
O3 C29 C28 120.9(3) . .
O4 C29 C28 116.1(3) . .
O5 C30 N1 124.8(3) . .
O5 C30 H30 117.6 . .
N1 C30 H30 117.6 . .
N1 C31 H31A 109.7 . .
N1 C31 H31B 109.4 . .
H31A C31 H31B 109.5 . .
N1 C31 H31C 109.4 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
N1 C32 H32A 109.0 . .
N1 C32 H32B 110.1 . .
H32A C32 H32B 109.5 . .
N1 C32 H32C 109.3 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C30 N1 C31 120.2(4) . .
C30 N1 C32 120.7(4) . .
C31 N1 C32 119.1(4) . .
C1 O1 Zn1 95.0(2) . .
C1 O2 Zn1 85.7(2) . .
C29 O3 Zn1 159.5(2) . 7_544
C29 O4 Zn1 122.7(2) . 5_544
C30 O5 Zn1 113.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.954(2) 5
Zn1 O3 1.981(2) 7_554
Zn1 O5 2.043(2) .
Zn1 O1 2.045(2) .
Zn1 O2 2.248(3) .
Zn1 C1 2.484(3) .
C1 O2 1.236(4) .
C1 O1 1.241(4) .
C1 C2 1.499(4) .
C2 C5 1.376(4) .
C2 C3 1.388(4) .
C3 C4 1.382(4) .
C3 H3 0.9300 .
C4 C7 1.398(4) .
C4 H4 0.9300 .
C5 C6 1.380(4) .
C5 H5 0.9300 .
C6 C7 1.401(4) .
C6 H6 0.9300 .
C7 C8 1.480(4) .
C8 C9 1.394(4) .
C8 C13 1.416(4) .
C9 C10 1.386(4) .
C9 H9 0.9300 .
C10 C11 1.385(4) .
C10 H10 0.9300 .
C11 C12 1.398(4) .
C11 C18 1.468(4) .
C12 C13 1.378(4) .
C12 C14 1.526(4) .
C13 H13 0.9300 .
C14 C15 1.527(4) .
C14 C17 1.529(4) .
C14 C16 1.541(4) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C21 1.386(3) .
C17 C18 1.394(4) .
C18 C19 1.388(4) .
C19 C20 1.388(4) .
C19 H19 0.9300 .
C20 C22 1.398(4) .
C20 H20 0.9300 .
C21 C22 1.389(4) .
C21 H21 0.9300 .
C22 C23 1.495(4) .
C23 C26 1.390(4) .
C23 C24 1.395(4) .
C24 C25 1.384(4) .
C24 H24 0.9300 .
C25 C28 1.386(4) .
C25 H25 0.9300 .
C26 C27 1.384(3) .
C26 H26 0.9300 .
C27 C28 1.394(4) .
C27 H27 0.9300 .
C28 C29 1.493(4) .
C29 O3 1.243(3) .
C29 O4 1.267(4) .
C30 O5 1.240(4) .
C30 N1 1.312(5) .
C30 H30 0.9300 .
C31 N1 1.439(5) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 N1 1.450(5) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
O3 Zn1 1.981(2) 7_544
O4 Zn1 1.954(2) 5_544
