#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:32:33 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179584 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/49/4504931.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_4504931
loop_
_publ_author_name
'Zeng, Qingdao'
'Wu, Dongxia'
'Liu, Caiming'
'Ma, Hongwei'
'Lu, Jun'
'Xu, Shandong'
'Li, Yan'
'Wang, Chen'
'Bai, Chunli'
_publ_section_title
;
 Crystal Engineering Based on Polymeric Hydrogen-Bonded Supramolecules by
 Self-Assembling of 4,4‘-(9-Fluorenylidene)diphenol and
 4,4‘-Cyclohexylidenebisphenol with Bipyridines
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1041
_journal_paper_doi               10.1021/cg049650v
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C62 H46 N2 O4'
_chemical_formula_weight         883.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.971(4)
_cell_length_b                   10.782(2)
_cell_length_c                   20.781(4)
_cell_measurement_reflns_used    40161
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      1.96
_cell_volume                     4474.7(15)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku raxis rapid IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2924
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.1842
_exptl_absorpt_correction_T_min  0.7886
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Abscor
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.641
_exptl_crystal_size_mid          0.409
_exptl_crystal_size_min          0.243
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0340
_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)+(0.0257P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2118
_reflns_number_total             2924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049650vsi20050217_075515.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthohombic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4474.4(16)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4504931
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O1 O 0.17090(6) 0.43487(12) 0.09130(6) 0.0204(3) Uani 1 1 d .
H1 H 0.1633(12) 0.528(2) 0.0770(12) 0.068(8) Uiso 1 1 d .
O2 O 0.15065(6) 0.28047(13) 0.52749(6) 0.0240(3) Uani 1 1 d .
H2 H 0.1596(10) 0.207(2) 0.5463(11) 0.048(7) Uiso 1 1 d .
N1 N 0.63081(7) 0.65021(13) 0.44844(7) 0.0189(4) Uani 1 1 d .
C1 C 0.21090(8) 0.42106(16) 0.14442(9) 0.0153(4) Uani 1 1 d .
C2 C 0.26520(8) 0.49730(17) 0.15730(8) 0.0170(4) Uani 1 1 d .
H2B H 0.2758 0.5621 0.1296 0.020 Uiso 1 1 calc R
C3 C 0.30390(8) 0.47619(16) 0.21219(9) 0.0164(4) Uani 1 1 d .
H3A H 0.3402 0.5279 0.2204 0.020 Uiso 1 1 calc R
C4 C 0.28995(8) 0.38054(15) 0.25487(9) 0.0160(4) Uani 1 1 d .
C5 C 0.23547(8) 0.30402(16) 0.24000(9) 0.0192(4) Uani 1 1 d .
H5A H 0.2249 0.2387 0.2674 0.023 Uiso 1 1 calc R
C6 C 0.19707(8) 0.32331(17) 0.18559(9) 0.0183(4) Uani 1 1 d .
H6A H 0.1616 0.2702 0.1765 0.022 Uiso 1 1 calc R
C7 C 0.19565(8) 0.29362(16) 0.47771(9) 0.0167(4) Uani 1 1 d .
C8 C 0.18783(8) 0.39394(17) 0.43669(9) 0.0201(5) Uani 1 1 d .
H8A H 0.1536 0.4508 0.4439 0.024 Uiso 1 1 calc R
C9 C 0.23066(8) 0.40973(16) 0.38523(10) 0.0201(5) Uani 1 1 d .
H9A H 0.2241 0.4767 0.3577 0.024 Uiso 1 1 calc R
C10 C 0.28352(8) 0.32815(16) 0.37325(8) 0.0156(4) Uani 1 1 d .
C11 C 0.29101(8) 0.22896(16) 0.41551(8) 0.0155(4) Uani 1 1 d .
H11A H 0.3261 0.1735 0.4093 0.019 Uiso 1 1 calc R
C12 C 0.24729(8) 0.21073(16) 0.46682(8) 0.0168(4) Uani 1 1 d .
H12A H 0.2528 0.1427 0.4938 0.020 Uiso 1 1 calc R
C13 C 0.33109(8) 0.35288(16) 0.31591(9) 0.0174(4) Uani 1 1 d .
C14 C 0.37991(8) 0.45642(16) 0.33434(8) 0.0159(4) Uani 1 1 d .
C15 C 0.36669(9) 0.57937(16) 0.34853(9) 0.0192(4) Uani 1 1 d .
H15A H 0.3229 0.6088 0.3486 0.023 Uiso 1 1 calc R
C16 C 0.41944(9) 0.65784(17) 0.36260(9) 0.0232(5) Uani 1 1 d .
H16A H 0.4110 0.7410 0.3713 0.028 Uiso 1 1 calc R
C17 C 0.48465(9) 0.61438(18) 0.36395(9) 0.0240(5) Uani 1 1 d .
H17A H 0.5196 0.6689 0.3726 0.029 Uiso 1 1 calc R
C18 C 0.49823(9) 0.49061(18) 0.35257(8) 0.0215(4) Uani 1 1 d .
H18A H 0.5418 0.4605 0.3553 0.026 Uiso 1 1 calc R
C19 C 0.44572(8) 0.41222(17) 0.33700(9) 0.0175(4) Uani 1 1 d .
C20 C 0.44559(8) 0.27925(16) 0.32029(9) 0.0177(4) Uani 1 1 d .
C21 C 0.49685(9) 0.19297(18) 0.31947(9) 0.0246(5) Uani 1 1 d .
H21A H 0.5403 0.2163 0.3300 0.030 Uiso 1 1 calc R
C22 C 0.48268(9) 0.07157(18) 0.30284(10) 0.0262(5) Uani 1 1 d .
H22A H 0.5166 0.0124 0.3030 0.031 Uiso 1 1 calc R
C23 C 0.41791(9) 0.03769(18) 0.28583(9) 0.0237(5) Uani 1 1 d .
H23A H 0.4090 -0.0439 0.2741 0.028 Uiso 1 1 calc R
C24 C 0.36633(9) 0.12385(16) 0.28603(8) 0.0189(4) Uani 1 1 d .
H24A H 0.3234 0.1010 0.2735 0.023 Uiso 1 1 calc R
C25 C 0.37967(8) 0.24451(17) 0.30523(9) 0.0160(4) Uani 1 1 d .
C26 C 0.58367(8) 0.63457(17) 0.49371(9) 0.0213(4) Uani 1 1 d .
H26A H 0.5801 0.5573 0.5133 0.026 Uiso 1 1 calc R
C27 C 0.54044(8) 0.72648(16) 0.51273(9) 0.0212(5) Uani 1 1 d .
H27A H 0.5077 0.7100 0.5434 0.025 Uiso 1 1 calc R
C28 C 0.54576(8) 0.84360(17) 0.48625(9) 0.0211(4) Uani 1 1 d .
C29 C 0.59585(9) 0.86146(16) 0.44018(9) 0.0230(5) Uani 1 1 d .
H29A H 0.6020 0.9392 0.4217 0.028 Uiso 1 1 calc R
C30 C 0.63608(8) 0.76331(16) 0.42213(9) 0.0209(4) Uani 1 1 d .
H30A H 0.6682 0.7762 0.3904 0.025 Uiso 1 1 calc R
C31 C 0.49812(10) 0.94104(16) 0.50781(10) 0.0262(5) Uani 1 1 d .
H31A H 0.4630 0.9167 0.5344 0.031 Uiso 1 1 calc R
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
C30 N1 C26 117.10(16) .
O1 C1 C6 117.64(16) .
O1 C1 C2 123.15(16) .
C6 C1 C2 119.18(16) .
C1 C2 C3 119.59(17) .
C4 C3 C2 122.13(16) .
C3 C4 C5 116.91(16) .
C3 C4 C13 124.25(15) .
C5 C4 C13 118.83(15) .
C6 C5 C4 121.55(16) .
C5 C6 C1 120.61(16) .
O2 C7 C12 122.87(16) .
O2 C7 C8 117.94(15) .
C12 C7 C8 119.18(16) .
C9 C8 C7 120.20(17) .
C8 C9 C10 121.94(17) .
C11 C10 C9 116.93(16) .
C11 C10 C13 123.52(15) .
C9 C10 C13 119.54(16) .
C10 C11 C12 121.62(16) .
C7 C12 C11 120.12(16) .
C14 C13 C25 100.88(12) .
C14 C13 C4 113.86(14) .
C25 C13 C4 111.44(14) .
C14 C13 C10 108.91(15) .
C25 C13 C10 111.62(14) .
C4 C13 C10 109.88(13) .
C15 C14 C19 119.82(17) .
C15 C14 C13 129.09(16) .
C19 C14 C13 111.08(15) .
C16 C15 C14 119.08(17) .
C15 C16 C17 120.94(17) .
C18 C17 C16 120.53(17) .
C17 C18 C19 118.71(17) .
C18 C19 C14 120.84(17) .
C18 C19 C20 130.49(17) .
C14 C19 C20 108.67(16) .
C21 C20 C25 120.78(17) .
C21 C20 C19 130.93(17) .
C25 C20 C19 108.26(16) .
C22 C21 C20 119.21(17) .
C21 C22 C23 120.18(18) .
C24 C23 C22 120.96(17) .
C25 C24 C23 119.11(16) .
C24 C25 C20 119.64(17) .
C24 C25 C13 129.38(16) .
C20 C25 C13 110.94(15) .
N1 C26 C27 123.55(18) .
C26 C27 C28 119.79(17) .
C27 C28 C29 116.98(16) .
C27 C28 C31 118.47(17) .
C29 C28 C31 124.54(17) .
C30 C29 C28 119.79(17) .
N1 C30 C29 122.73(17) .
C31 C31 C28 124.9(3) 5_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C1 1.371(2) .
O2 C7 1.378(2) .
N1 C30 1.340(2) .
N1 C26 1.342(2) .
C1 C6 1.385(2) .
C1 C2 1.387(2) .
C2 C3 1.396(2) .
C3 C4 1.388(2) .
C4 C5 1.400(2) .
C4 C13 1.540(2) .
C5 C6 1.382(2) .
C7 C12 1.383(2) .
C7 C8 1.386(3) .
C8 C9 1.380(3) .
C9 C10 1.396(2) .
C10 C11 1.392(2) .
C10 C13 1.547(2) .
C11 C12 1.392(2) .
C13 C14 1.531(2) .
C13 C25 1.535(2) .
C14 C15 1.383(2) .
C14 C19 1.399(2) .
C15 C16 1.382(2) .
C16 C17 1.384(2) .
C17 C18 1.382(3) .
C18 C19 1.385(2) .
C19 C20 1.475(3) .
C20 C21 1.383(2) .
C20 C25 1.404(2) .
C21 C22 1.383(3) .
C22 C23 1.390(3) .
C23 C24 1.387(2) .
C24 C25 1.387(3) .
C26 C27 1.372(2) .
C27 C28 1.382(3) .
C28 C29 1.398(3) .
C28 C31 1.487(3) .
C29 C30 1.381(2) .
C31 C31 1.314(4) 5_676
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1 1.06(3) 1.56(3) 2.5910(19) 163(2) 6_556
O2 H2 O1 0.90(2) 1.81(2) 2.7040(18) 173(2) 7_566
