#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:57:58 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/52/7235232.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_7235232
loop_
_publ_author_name
'Moreau, Florian'
'Audebrand, Nathalie'
'Poriel, Cyril'
_publ_section_title
;
 9,9′-Spirobifluorene based zinc coordination polymers: a study on
 linker geometry and topology
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              293
_journal_page_last               303
_journal_paper_doi               10.1039/C9CE01567A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C29 H12 O10 Zn2'
_chemical_formula_weight         651.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-08 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                73.692(12)
_cell_angle_beta                 74.143(12)
_cell_angle_gamma                68.269(12)
_cell_formula_units_Z            2
_cell_length_a                   10.750(3)
_cell_length_b                   13.933(5)
_cell_length_c                   14.348(5)
_cell_measurement_reflns_used    2342
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      3.00
_cell_volume                     1881.1(11)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_unetI/netI     0.1665
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22895
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_min         1.506
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       stick
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0100(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0653
_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)+(0.0884P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1655
_refine_ls_wR_factor_ref         0.1807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3951
_reflns_number_total             8036
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01567a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;Adding full bibliography for 7235232--7235235.cif.

 Adding full bibliography for 7235232--7235235.cif.
;
_cod_database_code               7235232
_shelx_shelxl_version_number     2018/3
_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, -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
Zn1 Zn 0.04899(7) 0.35686(5) 1.08675(5) 0.0311(2) Uani 1 1 d . .
Zn2 Zn 0.48810(7) -0.09523(5) 0.62413(4) 0.0278(2) Uani 1 1 d . .
O3 O 0.5694(4) 0.0084(3) 0.6240(3) 0.0357(10) Uani 1 1 d . .
C4 C -0.1278(5) 0.0873(4) 0.8307(3) 0.0220(11) Uani 1 1 d . .
O5 O 0.5100(4) 0.1376(3) 0.4942(3) 0.0368(10) Uani 1 1 d . .
O6 O 0.2597(4) 0.0343(3) 0.6421(3) 0.0450(11) Uani 1 1 d . .
O7 O 0.3366(4) -0.1243(3) 0.7329(3) 0.0363(10) Uani 1 1 d . .
C8 C -0.2590(5) 0.1800(4) 0.8266(4) 0.0205(11) Uani 1 1 d . .
O9 O 0.2314(4) 0.2762(3) 1.0310(3) 0.0414(10) Uani 1 1 d . .
C10 C -0.1453(6) 0.0110(4) 0.9199(4) 0.0261(12) Uani 1 1 d . .
O11 O 0.6377(4) -0.2275(3) 0.6713(3) 0.0411(10) Uani 1 1 d . .
O12 O 0.0635(5) 0.4806(3) 1.1138(3) 0.0492(12) Uani 1 1 d . .
C13 C -0.2811(6) 0.0486(4) 0.9753(4) 0.0269(12) Uani 1 1 d . .
C14 C -0.3463(6) 0.0071(4) 1.0694(4) 0.0336(14) Uani 1 1 d . .
H14 H -0.293090 -0.069315 1.112104 0.050 Uiso 1 1 calc R U
C15 C -0.3989(6) 0.3496(4) 0.6000(4) 0.0324(14) Uani 1 1 d . .
H15 H -0.417113 0.432468 0.561653 0.049 Uiso 1 1 calc R U
C16 C -0.1846(5) 0.3116(4) 0.8817(4) 0.0234(11) Uani 1 1 d . .
H16 H -0.149008 0.253114 0.946408 0.035 Uiso 1 1 calc R U
O17 O -0.0621(5) 0.3097(4) 1.2130(3) 0.0563(13) Uani 1 1 d . .
C18 C 0.5560(6) 0.1006(4) 0.5752(4) 0.0300(13) Uani 1 1 d . .
C19 C -0.0052(5) 0.0718(4) 0.7653(4) 0.0247(12) Uani 1 1 d . .
H19 H 0.006611 0.130846 0.697011 0.037 Uiso 1 1 calc R U
C20 C -0.3179(5) 0.2029(4) 0.7336(4) 0.0224(11) Uani 1 1 d . .
C21 C -0.3397(6) 0.3101(4) 0.6856(4) 0.0274(12) Uani 1 1 d . .
C23 C -0.0351(6) -0.0811(4) 0.9376(4) 0.0310(13) Uani 1 1 d . .
H23 H -0.047370 -0.142083 1.004195 0.046 Uiso 1 1 calc R U
C24 C -0.3509(5) 0.1350(4) 0.6983(4) 0.0235(11) Uani 1 1 d . .
H24 H -0.332392 0.051877 0.735906 0.035 Uiso 1 1 calc R U
O27 O 0.2624(5) 0.2055(4) 1.1844(3) 0.0582(13) Uani 1 1 d . .
C28 C 0.1053(6) -0.0198(4) 0.7859(4) 0.0279(12) Uani 1 1 d . .
C29 C -0.1738(5) 0.4120(4) 0.8611(4) 0.0268(12) Uani 1 1 d . .
C30 C -0.3504(5) 0.1467(4) 0.9227(4) 0.0225(11) Uani 1 1 d . .
C31 C 0.0877(6) -0.0960(4) 0.8731(4) 0.0301(13) Uani 1 1 d . .
H31 H 0.173365 -0.167937 0.889353 0.045 Uiso 1 1 calc R U
C32 C -0.4331(6) 0.2810(4) 0.5660(4) 0.0346(14) Uani 1 1 d . .
H32 H -0.480490 0.310542 0.500176 0.052 Uiso 1 1 calc R U
C33 C -0.2898(6) 0.3601(4) 0.7378(4) 0.0243(12) Uani 1 1 d . .
C34 C -0.2410(5) 0.2863(4) 0.8197(4) 0.0229(11) Uani 1 1 d . .
C35 C -0.2230(6) 0.4870(4) 0.7797(4) 0.0326(14) Uani 1 1 d . .
H35 H -0.214617 0.566525 0.764082 0.049 Uiso 1 1 calc R U
C36 C -0.4855(6) 0.2018(4) 0.9581(4) 0.0269(12) Uani 1 1 d . .
H36 H -0.540715 0.276532 0.914314 0.040 Uiso 1 1 calc R U
C37 C -0.4090(5) 0.1748(4) 0.6131(4) 0.0248(12) Uani 1 1 d . .
C38 C 0.2382(6) -0.0357(5) 0.7157(4) 0.0355(14) Uani 1 1 d . .
C39 C -0.5495(5) 0.1580(4) 1.0528(4) 0.0279(12) Uani 1 1 d . .
O40 O -0.0687(4) 0.3706(3) 0.9977(3) 0.0379(10) Uani 1 1 d . .
C41 C -0.2820(6) 0.4618(4) 0.7189(4) 0.0325(13) Uani 1 1 d . .
H41 H -0.322129 0.521428 0.656345 0.049 Uiso 1 1 calc R U
C43 C -0.4782(6) 0.0637(4) 1.1073(4) 0.0331(14) Uani 1 1 d . .
H43 H -0.527487 0.033278 1.181968 0.050 Uiso 1 1 calc R U
C44 C -0.0981(6) 0.4373(4) 0.9191(4) 0.0298(13) Uani 1 1 d . .
C47 C 0.3075(6) 0.2160(5) 1.0927(4) 0.0374(15) 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'
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'
N N 0.0061 0.0033 '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'
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
O12 Zn1 O9 106.88(19) . .
O12 Zn1 O40 120.86(17) . .
O9 Zn1 O40 106.14(17) . .
O12 Zn1 O17 99.95(19) . .
O9 Zn1 O17 125.68(19) . .
O40 Zn1 O17 98.69(18) . .
O5 Zn2 O3 123.89(17) 2_656 .
O5 Zn2 O7 111.03(17) 2_656 .
O3 Zn2 O7 121.07(17) . .
O5 Zn2 O11 95.38(16) 2_656 .
O3 Zn2 O11 98.11(17) . .
O7 Zn2 O11 96.30(16) . .
O5 Zn2 O6 99.27(16) 2_656 .
O3 Zn2 O6 91.23(16) . .
O7 Zn2 O6 58.58(14) . .
O11 Zn2 O6 154.18(15) . .
O5 Zn2 C38 107.93(18) 2_656 .
O3 Zn2 C38 107.05(18) . .
O7 Zn2 C38 29.84(16) . .
O11 Zn2 C38 125.82(18) . .
O6 Zn2 C38 28.75(15) . .
C18 O3 Zn2 131.5(4) . .
C19 C4 C10 120.8(5) . .
C19 C4 C8 129.7(4) . .
C10 C4 C8 109.5(5) . .
C18 O5 Zn2 141.1(4) . 2_656
C38 O6 Zn2 81.6(4) . .
C38 O7 Zn2 100.6(3) . .
C4 C8 C30 101.7(4) . .
C4 C8 C20 114.0(4) . .
C30 C8 C20 114.1(4) . .
C4 C8 C34 113.7(4) . .
C30 C8 C34 112.7(4) . .
C20 C8 C34 101.2(4) . .
C47 O9 Zn1 116.2(4) . .
C23 C10 C4 118.3(5) . .
C23 C10 C13 132.7(5) . .
C4 C10 C13 109.0(5) . .
C44 O12 Zn1 147.8(4) 2_567 .
C30 C13 C14 119.4(5) . .
C30 C13 C10 108.9(4) . .
C14 C13 C10 131.6(5) . .
C43 C14 C13 119.2(5) . .
C32 C15 C21 118.1(5) . .
C34 C16 C29 118.9(5) . .
O3 C18 O5 124.1(5) . .
O3 C18 C37 119.3(5) . 1_655
O5 C18 C37 116.5(5) . 1_655
C4 C19 C28 120.0(5) . .
C24 C20 C21 121.7(4) . .
C24 C20 C8 128.2(4) . .
C21 C20 C8 110.1(4) . .
C15 C21 C20 119.6(5) . .
C15 C21 C33 131.6(5) . .
C20 C21 C33 108.8(4) . .
C31 C23 C10 120.9(5) . .
C20 C24 C37 118.2(5) . .
C19 C28 C31 119.3(5) . .
C19 C28 C38 119.8(5) . .
C31 C28 C38 120.9(5) . .
C16 C29 C35 120.0(5) . .
C16 C29 C44 120.0(5) . .
C35 C29 C44 119.7(5) . .
C36 C30 C13 121.7(5) . .
C36 C30 C8 127.3(4) . .
C13 C30 C8 110.9(4) . .
C23 C31 C28 120.7(5) . .
C15 C32 C37 121.7(5) . .
C41 C33 C34 119.2(5) . .
C41 C33 C21 131.8(5) . .
C34 C33 C21 109.1(4) . .
C16 C34 C33 121.7(5) . .
C16 C34 C8 127.7(4) . .
C33 C34 C8 110.6(4) . .
C41 C35 C29 120.8(5) . .
C30 C36 C39 117.8(5) . .
C32 C37 C24 120.5(5) . .
C32 C37 C18 121.6(4) . 1_455
C24 C37 C18 117.9(4) . 1_455
O6 C38 O7 119.1(6) . .
O6 C38 C28 122.1(5) . .
O7 C38 C28 118.8(5) . .
O6 C38 Zn2 69.6(4) . .
O7 C38 Zn2 49.6(3) . .
C28 C38 Zn2 167.8(4) . .
C43 C39 C36 120.4(5) . .
C43 C39 C47 120.9(5) . 1_455
C36 C39 C47 118.7(5) . 1_455
C44 O40 Zn1 131.9(4) . .
C35 C41 C33 119.4(5) . .
C14 C43 C39 121.4(5) . .
O12 C44 O40 124.7(5) 2_567 .
O12 C44 C29 118.9(5) 2_567 .
O40 C44 C29 116.4(5) . .
O27 C47 O9 121.0(6) . .
O27 C47 C39 121.1(5) . 1_655
O9 C47 C39 117.9(5) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O12 1.939(4) .
Zn1 O9 1.940(4) .
Zn1 O40 1.959(4) .
Zn1 O17 1.967(4) .
Zn2 O5 1.941(4) 2_656
Zn2 O3 1.944(4) .
Zn2 O7 1.999(4) .
Zn2 O11 2.035(4) .
Zn2 O6 2.446(4) .
Zn2 C38 2.582(6) .
O3 C18 1.255(6) .
C4 C19 1.376(7) .
C4 C10 1.435(7) .
C4 C8 1.521(7) .
O5 C18 1.284(6) .
O6 C38 1.255(7) .
O7 C38 1.307(7) .
C8 C30 1.523(7) .
C8 C20 1.535(7) .
C8 C34 1.536(7) .
O9 C47 1.276(6) .
C10 C23 1.403(7) .
C10 C13 1.439(8) .
O12 C44 1.258(6) 2_567
C13 C30 1.402(7) .
C13 C14 1.412(7) .
C14 C43 1.385(8) .
C15 C32 1.380(7) .
C15 C21 1.416(7) .
C16 C34 1.383(7) .
C16 C29 1.388(7) .
C18 C37 1.490(7) 1_655
C19 C28 1.408(7) .
C20 C24 1.375(7) .
C20 C21 1.418(7) .
C21 C33 1.457(7) .
C23 C31 1.371(7) .
C24 C37 1.405(7) .
O27 C47 1.259(7) .
C28 C31 1.416(7) .
C28 C38 1.485(8) .
C29 C35 1.406(7) .
C29 C44 1.493(7) .
C30 C36 1.396(8) .
C32 C37 1.402(7) .
C33 C41 1.396(7) .
C33 C34 1.404(7) .
C35 C41 1.387(7) .
C36 C39 1.424(7) .
C39 C43 1.389(7) .
C39 C47 1.483(8) 1_455
O40 C44 1.275(6) .
