#------------------------------------------------------------------------------
#$Date: 2016-02-13 13:50:18 +0100 (Sat 13 de Feb de 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/23/7222373.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_7222373
loop_
_publ_author_name
'Feng, Fu'
'Song, Nan-Nan'
'Hu, Wei-Bing'
'Tu, Hai-Yang'
'Meng, Xiang-Gao'
'Zhang, Ai-Dong'
_publ_section_title
;
 pH-Dependent supramolecular self-assemblies of copper(ii)
 (fluorene-9,9-diyl)dipropanoic acid complexes
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8216
_journal_paper_doi               10.1039/C5CE01487E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         '2(C24 H21 Cu N O4), C5 H5 N'
_chemical_formula_sum            'C53 H47 Cu2 N3 O8'
_chemical_formula_weight         981.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.293(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0623(12)
_cell_length_b                   22.070(2)
_cell_length_c                   10.3481(11)
_cell_measurement_reflns_used    1449
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.53
_cell_volume                     2398.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6941
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.944
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_correction_T_min  0.8852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick,2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0481
_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)+(0.0471P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                1880
_reflns_number_total             2430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01487e2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7222369--7222373.cif.
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7222373
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.04218(5) 0.5000 0.13363(5) 0.0313(2) Uani 1 2 d S . .
C1 C 0.5000 0.36679(19) 0.0000 0.0383(11) Uani 1 2 d S . .
C2 C 0.5316(3) 0.32274(15) 0.1187(4) 0.0440(9) Uani 1 1 d . . .
C3 C 0.5676(4) 0.33603(18) 0.2555(4) 0.0622(11) Uani 1 1 d . . .
H3 H 0.5757 0.3760 0.2852 0.075 Uiso 1 1 calc R . .
C4 C 0.5917(5) 0.2888(2) 0.3482(5) 0.0869(15) Uani 1 1 d . . .
H4 H 0.6156 0.2970 0.4410 0.104 Uiso 1 1 calc R . .
C5 C 0.5805(5) 0.2300(2) 0.3033(7) 0.0963(17) Uani 1 1 d . . .
H5 H 0.5980 0.1988 0.3669 0.116 Uiso 1 1 calc R . .
C6 C 0.5445(4) 0.21592(18) 0.1687(6) 0.0756(13) Uani 1 1 d . . .
H6 H 0.5364 0.1757 0.1403 0.091 Uiso 1 1 calc R . .
C7 C 0.5202(3) 0.26300(15) 0.0743(4) 0.0507(10) Uani 1 1 d . . .
C8 C 0.6139(3) 0.40802(13) 0.0033(4) 0.0397(8) Uani 1 1 d . . .
H8A H 0.5893 0.4338 -0.0767 0.048 Uiso 1 1 calc R . .
H8B H 0.6319 0.4341 0.0825 0.048 Uiso 1 1 calc R . .
C9 C 0.7353(3) 0.37455(14) 0.0077(4) 0.0458(9) Uani 1 1 d . . .
H9A H 0.7643 0.3504 0.0901 0.055 Uiso 1 1 calc R . .
H9B H 0.7187 0.3475 -0.0698 0.055 Uiso 1 1 calc R . .
C10 C 0.8371(3) 0.41972(14) 0.0047(4) 0.0375(8) Uani 1 1 d . . .
C11 C 1.1348(4) 0.4497(2) 0.4220(4) 0.0706(12) Uani 1 1 d . . .
H11 H 1.1226 0.4131 0.3749 0.085 Uiso 1 1 calc R . .
C12 C 1.1718(5) 0.4477(3) 0.5625(5) 0.1002(19) Uani 1 1 d . . .
H12 H 1.1837 0.4108 0.6081 0.120 Uiso 1 1 calc R . .
C13 C 1.1901(7) 0.5000 0.6317(7) 0.103(3) Uani 1 2 d S . .
H13 H 1.2152 0.5000 0.7263 0.123 Uiso 1 2 calc SR . .
N1 N 1.1159(4) 0.5000 0.3513(4) 0.0460(10) Uani 1 2 d S . .
O1 O 0.9110(2) 0.43723(10) 0.1173(2) 0.0466(6) Uani 1 1 d . . .
O2 O 0.8403(2) 0.43711(10) -0.1084(2) 0.0471(6) Uani 1 1 d . . .
C14 C 0.4291(5) 0.4707(2) 0.3927(5) 0.124(3) Uani 1 1 d DU . .
H14 H 0.3784 0.4505 0.3159 0.149 Uiso 1 1 calc R A 1
C15 C 0.5000 0.4375(4) 0.5000 0.083(9) Uani 0.50 2 d SPDU . 1
H15 H 0.5000 0.3954 0.5000 0.100 Uiso 0.50 2 calc SPR . 1
N2 N 0.5000 0.4375(4) 0.5000 0.171(15) Uani 0.50 2 d SPDU . 2
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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_3
O2 Cu1 O2 89.36(13) 5_765 2_755
O2 Cu1 O1 89.54(10) 5_765 6_565
O2 Cu1 O1 168.12(9) 2_755 6_565
O2 Cu1 O1 168.12(9) 5_765 .
O2 Cu1 O1 89.54(10) 2_755 .
O1 Cu1 O1 89.10(13) 6_565 .
O2 Cu1 N1 95.16(10) 5_765 .
O2 Cu1 N1 95.16(10) 2_755 .
O1 Cu1 N1 96.72(10) 6_565 .
O1 Cu1 N1 96.72(10) . .
O2 Cu1 Cu1 83.79(7) 5_765 5_765
O2 Cu1 Cu1 83.79(7) 2_755 5_765
O1 Cu1 Cu1 84.33(7) 6_565 5_765
O1 Cu1 Cu1 84.33(7) . 5_765
N1 Cu1 Cu1 178.51(11) . 5_765
C2 C1 C2 100.4(4) 2_655 .
C2 C1 C8 111.95(17) 2_655 .
C2 C1 C8 112.33(18) . .
C2 C1 C8 112.33(18) 2_655 2_655
C2 C1 C8 111.95(17) . 2_655
C8 C1 C8 107.9(3) . 2_655
C3 C2 C7 120.6(3) . .
C3 C2 C1 127.9(3) . .
C7 C2 C1 111.5(3) . .
C2 C3 C4 118.9(4) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 120.0(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 122.0(5) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C7 118.6(4) . .
C5 C6 H6 120.7 . .
C7 C6 H6 120.7 . .
C2 C7 C6 119.9(4) . .
C2 C7 C7 108.3(2) . 2_655
C6 C7 C7 131.8(3) . 2_655
C9 C8 C1 114.9(2) . .
C9 C8 H8A 108.5 . .
C1 C8 H8A 108.5 . .
C9 C8 H8B 108.5 . .
C1 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C10 C9 C8 109.6(2) . .
C10 C9 H9A 109.7 . .
C8 C9 H9A 109.7 . .
C10 C9 H9B 109.7 . .
C8 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
O2 C10 O1 125.1(3) . .
O2 C10 C9 117.7(3) . .
O1 C10 C9 117.2(3) . .
N1 C11 C12 123.8(5) . .
N1 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C13 C12 C11 118.8(6) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 C12 118.9(7) . 6_565
C12 C13 H13 120.5 . .
C12 C13 H13 120.5 6_565 .
C11 N1 C11 115.9(5) . 6_565
C11 N1 Cu1 121.9(2) . .
C11 N1 Cu1 121.9(2) 6_565 .
C10 O1 Cu1 122.8(2) . .
C10 O2 Cu1 123.8(2) . 5_765
C14 C14 C15 122.7(4) 6_565 .
C14 C14 H14 118.7 6_565 .
C15 C14 H14 118.7 . .
C14 C15 C14 114.6(8) . 2_656
C14 C15 H15 122.7 . .
C14 C15 H15 122.7 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.974(2) 5_765
Cu1 O2 1.974(2) 2_755
Cu1 O1 1.975(2) 6_565
Cu1 O1 1.975(2) .
Cu1 N1 2.141(4) .
Cu1 Cu1 2.6266(11) 5_765
C1 C2 1.519(4) 2_655
C1 C2 1.519(4) .
C1 C8 1.546(4) .
C1 C8 1.546(4) 2_655
C2 C3 1.377(5) .
C2 C7 1.389(5) .
C3 C4 1.384(5) .
C3 H3 0.9300 .
C4 C5 1.371(6) .
C4 H4 0.9300 .
C5 C6 1.359(6) .
C5 H5 0.9300 .
C6 C7 1.394(5) .
C6 H6 0.9300 .
C7 C7 1.460(8) 2_655
C8 C9 1.521(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.511(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O2 1.243(4) .
C10 O1 1.256(4) .
C11 N1 1.311(4) .
C11 C12 1.381(6) .
C11 H11 0.9300 .
C12 C13 1.339(6) .
C12 H12 0.9300 .
C13 C12 1.339(6) 6_565
C13 H13 0.9300 .
N1 C11 1.311(4) 6_565
O2 Cu1 1.974(2) 5_765
C14 C14 1.293(11) 6_565
C14 C15 1.356(5) .
C14 H14 0.9300 .
C15 C14 1.356(5) 2_656
C15 H15 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C1 C2 C3 -179.8(4) 2_655 .
C8 C1 C2 C3 61.1(4) . .
C8 C1 C2 C3 -60.4(4) 2_655 .
C2 C1 C2 C7 0.20(17) 2_655 .
C8 C1 C2 C7 -118.9(3) . .
C8 C1 C2 C7 119.6(3) 2_655 .
C7 C2 C3 C4 -0.3(6) . .
C1 C2 C3 C4 179.7(3) . .
C2 C3 C4 C5 0.5(7) . .
C3 C4 C5 C6 -0.8(9) . .
C4 C5 C6 C7 0.8(8) . .
C3 C2 C7 C6 0.4(5) . .
C1 C2 C7 C6 -179.6(3) . .
C3 C2 C7 C7 179.5(3) . 2_655
C1 C2 C7 C7 -0.5(4) . 2_655
C5 C6 C7 C2 -0.7(6) . .
C5 C6 C7 C7 -179.5(5) . 2_655
C2 C1 C8 C9 -56.3(4) 2_655 .
C2 C1 C8 C9 55.8(4) . .
C8 C1 C8 C9 179.6(3) 2_655 .
C1 C8 C9 C10 177.7(3) . .
C8 C9 C10 O2 -86.7(3) . .
C8 C9 C10 O1 92.5(3) . .
N1 C11 C12 C13 -0.2(9) . .
C11 C12 C13 C12 0.2(12) . 6_565
C12 C11 N1 C11 0.3(8) . 6_565
C12 C11 N1 Cu1 -174.2(3) . .
O2 Cu1 N1 C11 -137.8(4) 5_765 .
O2 Cu1 N1 C11 -48.0(4) 2_755 .
O1 Cu1 N1 C11 132.0(4) 6_565 .
O1 Cu1 N1 C11 42.2(4) . .
O2 Cu1 N1 C11 48.0(4) 5_765 6_565
O2 Cu1 N1 C11 137.8(4) 2_755 6_565
O1 Cu1 N1 C11 -42.2(4) 6_565 6_565
O1 Cu1 N1 C11 -132.0(4) . 6_565
O2 C10 O1 Cu1 3.3(4) . .
C9 C10 O1 Cu1 -175.85(18) . .
O2 Cu1 O1 C10 -0.5(6) 5_765 .
O2 Cu1 O1 C10 -85.2(2) 2_755 .
O1 Cu1 O1 C10 83.0(2) 6_565 .
N1 Cu1 O1 C10 179.7(2) . .
O1 C10 O2 Cu1 -3.6(4) . 5_765
C9 C10 O2 Cu1 175.56(18) . 5_765
C14 C14 C15 C14 -0.001(2) 6_565 2_656
