#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:31:37 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179583 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/48/4504855.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_4504855
loop_
_publ_author_name
'Wang, Ruihu'
'Zhou, Youfu'
'Sun, Yanqiong'
'Yuan, Daqiang'
'Han, Lei'
'Lou, Benyong'
'Wu, Benlai'
'Hong, Maochun'
_publ_section_title
;
 Syntheses and Crystal Structures of Copper(II) Coordination Polymers
 Comprising Discrete Helical Chains
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              251
_journal_paper_doi               10.1021/cg034237t
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C26 H18 Cu N2 O4'
_chemical_formula_weight         485.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 125.849(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.073(2)
_cell_length_b                   15.3244(16)
_cell_length_c                   16.0220(16)
_cell_measurement_temperature    293(2)
_cell_volume                     4392.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6599
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.031
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+50.9023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                2586
_reflns_number_total             3830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034237tsi20031130_075913.cif
_cod_data_source_block           w
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4504855
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu Cu 0.27120(5) 0.53189(6) 0.90461(7) 0.0338(3) Uani 1 1 d .
N1 N 0.2054(4) 0.6217(4) 0.9075(5) 0.0402(16) Uani 1 1 d .
N2 N -0.1478(3) 0.9590(5) 0.9139(4) 0.0378(16) Uani 1 1 d .
O1 O 0.2503(3) 0.5871(3) 0.7814(4) 0.0376(13) Uani 1 1 d .
O2 O 0.1654(4) 0.4843(4) 0.7203(5) 0.070(2) Uani 1 1 d .
O3 O 0.3833(4) 0.4837(5) 0.6378(5) 0.088(3) Uani 1 1 d .
O4 O 0.2760(3) 0.5382(4) 0.5069(4) 0.0437(14) Uani 1 1 d .
C1 C 0.1657(6) 0.6007(7) 0.9424(8) 0.068(3) Uani 1 1 d .
H1A H 0.1712 0.5449 0.9689 0.082 Uiso 1 1 calc R
C2 C 0.1165(6) 0.6575(7) 0.9413(9) 0.078(4) Uani 1 1 d .
H2B H 0.0899 0.6400 0.9669 0.094 Uiso 1 1 calc R
C3 C 0.1073(5) 0.7407(6) 0.9018(7) 0.052(2) Uani 1 1 d .
C4 C 0.0553(5) 0.8065(7) 0.8974(7) 0.059(3) Uani 1 1 d .
H4A H 0.0574 0.8636 0.8795 0.071 Uiso 1 1 calc R
C5 C 0.0089(5) 0.7890(7) 0.9164(7) 0.061(3) Uani 1 1 d .
H5A H 0.0076 0.7315 0.9339 0.073 Uiso 1 1 calc R
C6 C -0.0450(5) 0.8518(6) 0.9137(6) 0.046(2) Uani 1 1 d .
C7 C -0.0877(5) 0.8217(6) 0.9438(7) 0.049(2) Uani 1 1 d .
H7A H -0.0827 0.7640 0.9650 0.059 Uiso 1 1 calc R
C8 C -0.1377(4) 0.8751(6) 0.9433(6) 0.040(2) Uani 1 1 d .
H8A H -0.1659 0.8523 0.9642 0.048 Uiso 1 1 calc R
C9 C -0.1080(5) 0.9890(7) 0.8826(6) 0.053(2) Uani 1 1 d .
H9A H -0.1150 1.0464 0.8598 0.064 Uiso 1 1 calc R
C10 C -0.0551(5) 0.9369(7) 0.8825(7) 0.053(2) Uani 1 1 d .
H10A H -0.0274 0.9605 0.8613 0.063 Uiso 1 1 calc R
C11 C 0.1491(5) 0.7629(6) 0.8679(7) 0.050(2) Uani 1 1 d .
H11A H 0.1455 0.8186 0.8423 0.060 Uiso 1 1 calc R
C12 C 0.1966(5) 0.7026(5) 0.8719(7) 0.045(2) Uani 1 1 d .
H12A H 0.2244 0.7194 0.8480 0.055 Uiso 1 1 calc R
C21 C 0.1931(4) 0.5477(5) 0.7064(6) 0.0350(19) Uani 1 1 d .
C22 C 0.1595(4) 0.5810(5) 0.5990(6) 0.0353(19) Uani 1 1 d .
C23 C 0.1982(4) 0.6318(5) 0.5718(5) 0.0298(17) Uani 1 1 d .
C24 C 0.1601(5) 0.6576(5) 0.4693(6) 0.041(2) Uani 1 1 d .
H24A H 0.1847 0.6910 0.4493 0.050 Uiso 1 1 calc R
C25 C 0.0864(4) 0.6345(6) 0.3969(6) 0.047(2) Uani 1 1 d .
H25A H 0.0620 0.6526 0.3290 0.056 Uiso 1 1 calc R
C26 C 0.0488(5) 0.5847(6) 0.4250(7) 0.053(2) Uani 1 1 d .
H26A H -0.0009 0.5695 0.3766 0.063 Uiso 1 1 calc R
C27 C 0.0861(5) 0.5582(6) 0.5250(6) 0.045(2) Uani 1 1 d .
H27A H 0.0612 0.5237 0.5437 0.054 Uiso 1 1 calc R
C31 C 0.3335(5) 0.5373(6) 0.6004(7) 0.041(2) Uani 1 1 d .
C32 C 0.3393(4) 0.6159(5) 0.6631(6) 0.0335(18) Uani 1 1 d .
C33 C 0.2777(4) 0.6592(5) 0.6479(5) 0.0314(18) Uani 1 1 d .
C34 C 0.2918(5) 0.7345(5) 0.7075(6) 0.039(2) Uani 1 1 d .
H34A H 0.2517 0.7647 0.6983 0.047 Uiso 1 1 calc R
C35 C 0.3629(6) 0.7643(6) 0.7784(7) 0.058(3) Uani 1 1 d .
H35A H 0.3704 0.8153 0.8147 0.069 Uiso 1 1 calc R
C36 C 0.4226(6) 0.7194(7) 0.7960(7) 0.061(3) Uani 1 1 d .
H36A H 0.4710 0.7384 0.8462 0.074 Uiso 1 1 calc R
C37 C 0.4108(4) 0.6459(6) 0.7390(6) 0.046(2) Uani 1 1 d .
H37A H 0.4518 0.6154 0.7515 0.055 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'
Cu Cu 0.3201 1.2651 '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 Cu O1 168.5(3) 6_566 .
O4 Cu N1 92.4(2) 6_566 .
O1 Cu N1 88.9(2) . .
O4 Cu N2 91.4(2) 6_566 3_545
O1 Cu N2 89.4(2) . 3_545
N1 Cu N2 169.4(3) . 3_545
C1 N1 C12 116.1(7) . .
C1 N1 Cu 120.3(6) . .
C12 N1 Cu 123.5(5) . .
C9 N2 C8 117.1(7) . .
C9 N2 Cu 122.1(6) . 3_455
C8 N2 Cu 120.6(5) . 3_455
C21 O1 Cu 105.5(5) . .
C31 O4 Cu 121.2(5) . 6_565
N1 C1 C2 123.3(9) . .
C3 C2 C1 119.2(9) . .
C11 C3 C2 117.5(8) . .
C11 C3 C4 119.5(8) . .
C2 C3 C4 123.0(9) . .
C5 C4 C3 123.7(10) . .
C4 C5 C6 126.7(10) . .
C7 C6 C10 116.9(8) . .
C7 C6 C5 118.0(8) . .
C10 C6 C5 125.1(8) . .
C6 C7 C8 121.1(9) . .
N2 C8 C7 122.8(8) . .
N2 C9 C10 122.4(9) . .
C6 C10 C9 119.7(8) . .
C3 C11 C12 119.5(8) . .
N1 C12 C11 124.4(8) . .
O2 C21 O1 121.6(7) . .
O2 C21 C22 120.4(8) . .
O1 C21 C22 118.0(7) . .
C27 C22 C23 119.7(7) . .
C27 C22 C21 116.2(7) . .
C23 C22 C21 124.1(7) . .
C24 C23 C22 117.8(7) . .
C24 C23 C33 119.5(7) . .
C22 C23 C33 122.7(6) . .
C25 C24 C23 121.3(8) . .
C24 C25 C26 120.3(8) . .
C27 C26 C25 118.8(8) . .
C26 C27 C22 122.0(8) . .
O3 C31 O4 125.4(8) . .
O3 C31 C32 120.5(8) . .
O4 C31 C32 114.0(7) . .
C37 C32 C33 119.1(7) . .
C37 C32 C31 116.7(7) . .
C33 C32 C31 124.2(7) . .
C32 C33 C34 117.6(7) . .
C32 C33 C23 124.4(7) . .
C34 C33 C23 118.0(7) . .
C35 C34 C33 121.7(8) . .
C36 C35 C34 120.3(8) . .
C35 C36 C37 119.4(9) . .
C36 C37 C32 121.8(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O4 1.911(5) 6_566
Cu O1 1.938(5) .
Cu N1 2.021(6) .
Cu N2 2.038(6) 3_545
N1 C1 1.326(10) .
N1 C12 1.331(10) .
N2 C9 1.323(9) .
N2 C8 1.342(10) .
N2 Cu 2.038(6) 3_455
O1 C21 1.275(9) .
O2 C21 1.236(9) .
O3 C31 1.211(10) .
O4 C31 1.276(10) .
O4 Cu 1.911(5) 6_565
C1 C2 1.385(12) .
C2 C3 1.385(13) .
C3 C11 1.360(11) .
C3 C4 1.498(12) .
C4 C5 1.256(12) .
C5 C6 1.511(12) .
C6 C7 1.366(11) .
C6 C10 1.368(12) .
C7 C8 1.371(10) .
C9 C10 1.414(11) .
C11 C12 1.370(11) .
C21 C22 1.508(10) .
C22 C27 1.380(11) .
C22 C23 1.402(10) .
C23 C24 1.393(10) .
C23 C33 1.495(10) .
C24 C25 1.380(11) .
C25 C26 1.382(11) .
C26 C27 1.365(11) .
C31 C32 1.526(11) .
C32 C37 1.391(11) .
C32 C33 1.399(10) .
C33 C34 1.411(10) .
C34 C35 1.368(11) .
C35 C36 1.363(13) .
C36 C37 1.377(12) .
