#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:19:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180387 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/56/7205688.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_7205688
loop_
_publ_author_name
'Su, Shengqun'
'Qin, Chao'
'Guo, Zhiyong'
'Guo, Huadong'
'Song, Shuyan'
'Deng, Ruiping'
'Cao, Feng'
'Wang, Song'
'Li, Guanghua'
'Zhang, Hongjie'
_publ_section_title
;
 Five three/two-fold interpenetrating architectures from self-assembly
 of fluorene-2,7-dicarboxylic acid derivatives and d10 metals
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2935
_journal_paper_doi               10.1039/c0ce00662a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C49 H43 N5 O10 Zn2'
_chemical_formula_sum            'C49 H43 N5 O10 Zn2'
_chemical_formula_weight         992.62
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0041
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.7713(8)
_cell_length_b                   18.1647(16)
_cell_length_c                   15.8994(14)
_cell_measurement_reflns_used    4990
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.24
_cell_volume                     2533.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      185(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13791
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.8091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4990
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0858P)²+3.2664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                3875
_reflns_number_total             4990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00662a.txt
_cod_data_source_block           m3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7205688
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38676(4) 0.51923(2) 0.43292(2) 0.01753(16) Uani 1 1 d . . .
C1 C 0.8550(4) 0.3236(2) 0.3668(2) 0.0262(8) Uani 1 1 d . . .
H1A H 0.9017 0.3338 0.4195 0.031 Uiso 1 1 calc R . .
C2 C 0.7117(4) 0.3518(2) 0.3489(2) 0.0287(9) Uani 1 1 d . . .
C3 C 0.6426(5) 0.3356(3) 0.2724(3) 0.0535(15) Uani 1 1 d . . .
H3A H 0.5451 0.3555 0.2597 0.064 Uiso 1 1 calc R . .
C4 C 0.7151(6) 0.2907(4) 0.2148(3) 0.0651(18) Uani 1 1 d U . .
H4A H 0.6660 0.2783 0.1634 0.078 Uiso 1 1 calc R . .
C5 C 0.9407(5) 0.1852(3) 0.1030(3) 0.0459(13) Uani 1 1 d . . .
H5A H 0.8484 0.1916 0.0726 0.055 Uiso 1 1 calc R . .
C6 C 1.0585(5) 0.1439(3) 0.0707(3) 0.0369(10) Uani 1 1 d . . .
H6A H 1.0458 0.1207 0.0175 0.044 Uiso 1 1 calc R . .
C7 C 1.1954(4) 0.1350(2) 0.1134(2) 0.0254(8) Uani 1 1 d . . .
C8 C 1.2141(4) 0.1662(2) 0.1935(2) 0.0263(8) Uani 1 1 d . . .
H8A H 1.3062 0.1594 0.2239 0.032 Uiso 1 1 calc R . .
C9 C 1.0877(4) 0.2456(2) 0.3125(2) 0.0281(9) Uani 1 1 d . . .
C10 C 0.9305(4) 0.2803(2) 0.3080(2) 0.0275(9) Uani 1 1 d . . .
C11 C 0.8586(5) 0.2640(3) 0.2319(3) 0.0386(11) Uani 1 1 d . . .
C12 C 0.9615(5) 0.2174(3) 0.1824(3) 0.0335(10) Uani 1 1 d . . .
C13 C 1.0966(4) 0.2069(2) 0.2272(2) 0.0260(8) Uani 1 1 d . . .
C14 C 1.0947(6) 0.1902(3) 0.3844(3) 0.0462(13) Uani 1 1 d . . .
H14A H 1.0131 0.1538 0.3777 0.069 Uiso 1 1 calc R . .
H14B H 1.0818 0.2159 0.4381 0.069 Uiso 1 1 calc R . .
H14C H 1.1937 0.1652 0.3837 0.069 Uiso 1 1 calc R . .
C15 C 1.2138(5) 0.3035(3) 0.3206(3) 0.0458(13) Uani 1 1 d . . .
H15A H 1.2066 0.3384 0.2737 0.069 Uiso 1 1 calc R . .
H15B H 1.3135 0.2792 0.3194 0.069 Uiso 1 1 calc R . .
H15C H 1.2019 0.3301 0.3739 0.069 Uiso 1 1 calc R . .
C16 C 0.6331(4) 0.4005(2) 0.4106(2) 0.0247(8) Uani 1 1 d . . .
C17 C 1.3184(4) 0.0903(2) 0.0738(2) 0.0243(8) Uani 1 1 d . . .
C18 C 0.0991(5) 0.4972(2) 0.3325(3) 0.0300(9) Uani 1 1 d . . .
H18A H 0.0539 0.4861 0.3853 0.036 Uiso 1 1 calc R . .
C19 C 0.0112(5) 0.4893(3) 0.2602(3) 0.0344(10) Uani 1 1 d . . .
H19A H -0.0920 0.4737 0.2639 0.041 Uiso 1 1 calc R . .
C20 C 0.0764(5) 0.5043(2) 0.1830(2) 0.0302(9) Uani 1 1 d . . .
C21 C 0.2258(6) 0.5281(3) 0.1816(3) 0.0535(16) Uani 1 1 d . . .
H21A H 0.2737 0.5397 0.1296 0.064 Uiso 1 1 calc R . .
C22 C 0.3046(5) 0.5350(3) 0.2557(3) 0.0477(14) Uani 1 1 d . . .
H22A H 0.4073 0.5514 0.2536 0.057 Uiso 1 1 calc R . .
C23 C -0.0114(5) 0.4944(3) 0.1048(3) 0.0359(10) Uani 1 1 d . . .
H23A H -0.1149 0.4792 0.1076 0.043 Uiso 1 1 calc R . .
N1 N 0.2435(4) 0.51954(17) 0.33107(19) 0.0225(7) Uani 1 1 d . . .
N2 N 0.0502(4) 0.5060(2) 0.0338(2) 0.0430(10) Uani 1 1 d . . .
O1 O 0.6881(3) 0.40445(16) 0.48401(16) 0.0349(7) Uani 1 1 d . . .
O2 O 0.5189(3) 0.43578(17) 0.38475(18) 0.0351(7) Uani 1 1 d . . .
O3 O 1.2830(3) 0.05666(17) 0.00713(17) 0.0370(7) Uani 1 1 d . . .
O4 O 1.4467(3) 0.08817(16) 0.10856(18) 0.0331(7) Uani 1 1 d . . .
C24 C 0.5123(14) 0.2807(9) -0.0183(8) 0.0794(16) Uani 0.50 1 d P . .
H24A H 0.5694 0.2925 -0.0695 0.119 Uiso 0.50 1 calc PR . .
H24B H 0.4370 0.2424 -0.0307 0.119 Uiso 0.50 1 calc PR . .
H24C H 0.5828 0.2630 0.0250 0.119 Uiso 0.50 1 calc PR . .
C25 C 0.3464(14) 0.3372(9) 0.0860(7) 0.0794(16) Uani 0.50 1 d P . .
H25A H 0.3018 0.3845 0.1023 0.119 Uiso 0.50 1 calc PR . .
H25B H 0.4119 0.3191 0.1315 0.119 Uiso 0.50 1 calc PR . .
H25C H 0.2648 0.3015 0.0755 0.119 Uiso 0.50 1 calc PR . .
C26 C 0.4173(14) 0.4110(10) -0.0293(8) 0.0794(16) Uani 0.50 1 d P . .
H26A H 0.3590 0.4479 -0.0018 0.095 Uiso 0.50 1 calc PR . .
N3 N 0.4346(12) 0.3464(8) 0.0118(6) 0.0794(16) Uani 0.50 1 d P . .
O5 O 0.4669(9) 0.4259(6) -0.0953(5) 0.0794(16) Uani 0.50 1 d P . .
O1W O -0.3537(17) 0.4828(11) 0.2013(12) 0.053(5) Uani 0.20 1 d P . .
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
_geom_angle_publ_flag
O1 Zn1 O3 86.59(13) 3_666 4_466 ?
O1 Zn1 O4 91.30(13) 3_666 2_755 ?
O3 Zn1 O4 158.21(12) 4_466 2_755 ?
O1 Zn1 N1 108.36(12) 3_666 . ?
O3 Zn1 N1 100.73(12) 4_466 . ?
O4 Zn1 N1 100.51(12) 2_755 . ?
O1 Zn1 O2 158.56(11) 3_666 . ?
O3 Zn1 O2 88.21(13) 4_466 . ?
O4 Zn1 O2 85.89(13) 2_755 . ?
N1 Zn1 O2 93.05(12) . . ?
O1 Zn1 Zn1 84.84(8) 3_666 3_666 ?
O3 Zn1 Zn1 74.06(8) 4_466 3_666 ?
O4 Zn1 Zn1 84.15(8) 2_755 3_666 ?
N1 Zn1 Zn1 165.74(9) . 3_666 ?
O2 Zn1 Zn1 73.73(8) . 3_666 ?
C2 C1 C10 120.2(3) . . ?
C2 C1 H1A 119.9 . . ?
C10 C1 H1A 119.9 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 C16 120.2(3) . . ?
C3 C2 C16 120.0(4) . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C11 C4 C3 119.8(4) . . ?
C11 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C6 C5 C12 117.8(4) . . ?
C6 C5 H5A 121.1 . . ?
C12 C5 H5A 121.1 . . ?
C5 C6 C7 121.9(4) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 C17 118.8(3) . . ?
C8 C7 C17 121.3(3) . . ?
C13 C8 C7 118.9(4) . . ?
C13 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C10 C9 C14 110.3(3) . . ?
C10 C9 C13 101.3(3) . . ?
C14 C9 C13 111.1(3) . . ?
C10 C9 C15 112.0(3) . . ?
C14 C9 C15 111.2(4) . . ?
C13 C9 C15 110.7(3) . . ?
C1 C10 C11 119.3(4) . . ?
C1 C10 C9 129.5(3) . . ?
C11 C10 C9 111.2(3) . . ?
C4 C11 C10 120.6(4) . . ?
C4 C11 C12 131.3(4) . . ?
C10 C11 C12 108.1(3) . . ?
C13 C12 C5 120.9(4) . . ?
C13 C12 C11 109.1(3) . . ?
C5 C12 C11 130.1(4) . . ?
C8 C13 C12 120.6(3) . . ?
C8 C13 C9 129.1(3) . . ?
C12 C13 C9 110.3(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O2 C16 O1 125.2(3) . . ?
O2 C16 C2 117.1(3) . . ?
O1 C16 C2 117.7(3) . . ?
O4 C17 O3 125.2(4) . . ?
O4 C17 C7 118.7(3) . . ?
O3 C17 C7 116.1(3) . . ?
N1 C18 C19 123.0(4) . . ?
N1 C18 H18A 118.5 . . ?
C19 C18 H18A 118.5 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C21 C20 C19 118.0(4) . . ?
C21 C20 C23 121.4(4) . . ?
C19 C20 C23 120.6(4) . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
N1 C22 C21 123.2(4) . . ?
N1 C22 H22A 118.4 . . ?
C21 C22 H22A 118.4 . . ?
N2 C23 C20 120.5(4) . . ?
N2 C23 H23A 119.7 . . ?
C20 C23 H23A 119.7 . . ?
C18 N1 C22 117.3(3) . . ?
C18 N1 Zn1 124.7(3) . . ?
C22 N1 Zn1 117.5(3) . . ?
C23 N2 N2 112.8(5) . 3_565 ?
C16 O1 Zn1 121.2(2) . 3_666 ?
C16 O2 Zn1 134.6(3) . . ?
C17 O3 Zn1 134.9(3) . 4_665 ?
C17 O4 Zn1 121.4(3) . 2_745 ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 N3 126.4(16) . . ?
O5 C26 H26A 116.8 . . ?
N3 C26 H26A 116.8 . . ?
C26 N3 C25 116.3(13) . . ?
C26 N3 C24 127.2(12) . . ?
C25 N3 C24 115.6(13) . . ?
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 O1 2.024(3) 3_666 ?
Zn1 O3 2.030(3) 4_466 ?
Zn1 O4 2.034(3) 2_755 ?
Zn1 N1 2.050(3) . ?
Zn1 O2 2.056(3) . ?
Zn1 Zn1 2.9974(8) 3_666 ?
C1 C2 1.388(5) . ?
C1 C10 1.389(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.390(6) . ?
C2 C16 1.490(5) . ?
C3 C4 1.382(6) . ?
C3 H3A 0.9500 . ?
C4 C11 1.377(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(6) . ?
C5 C12 1.403(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.403(5) . ?
C7 C17 1.490(5) . ?
C8 C13 1.377(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.519(5) . ?
C9 C14 1.525(6) . ?
C9 C13 1.529(5) . ?
C9 C15 1.533(6) . ?
C10 C11 1.396(5) . ?
C11 C12 1.466(5) . ?
C12 C13 1.396(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O2 1.259(5) . ?
C16 O1 1.264(4) . ?
C17 O4 1.254(5) . ?
C17 O3 1.263(5) . ?
C18 N1 1.330(5) . ?
C18 C19 1.392(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.380(6) . ?
C20 C23 1.473(6) . ?
C21 C22 1.372(6) . ?
C21 H21A 0.9500 . ?
C22 N1 1.342(5) . ?
C22 H22A 0.9500 . ?
C23 N2 1.270(6) . ?
C23 H23A 0.9500 . ?
N2 N2 1.405(7) 3_565 ?
O1 Zn1 2.024(3) 3_666 ?
O3 Zn1 2.030(3) 4_665 ?
O4 Zn1 2.034(3) 2_745 ?
C24 N3 1.455(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N3 1.421(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O5 1.168(14) . ?
C26 N3 1.351(19) . ?
C26 H26A 0.9500 . ?
