#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/04/7220458.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_7220458
loop_
_publ_author_name
'Bing, Yingying'
'Yu, Meihui'
'ming, hu'
_publ_section_title
;
 Synthesis, structures, and properties of seven transition metal
 coordination polymers based on a long semirigid dicarboxylic acid ligand
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA06012E
_journal_year                    2015
_chemical_formula_sum            'C26 H17 Cu N O6'
_chemical_formula_weight         502.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-12 deposited with the CCDC.
2015-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                114.559(13)
_cell_angle_beta                 111.070(10)
_cell_angle_gamma                96.515(8)
_cell_formula_units_Z            2
_cell_length_a                   10.6053(8)
_cell_length_b                   11.1058(13)
_cell_length_c                   12.1321(17)
_cell_measurement_reflns_used    1647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4440
_cell_measurement_theta_min      4.4840
_cell_volume                     1153.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6798
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         4.49
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.8901
_exptl_absorpt_correction_T_min  0.8619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0500
_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)+(0.0446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                3037
_reflns_number_total             4129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra06012e2.cif
_cod_data_source_block           6a
_cod_original_cell_volume        1153.1(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220458
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 1.10227(5) 0.44337(5) 0.49679(6) 0.03175(16) Uani 1 1 d .
N1 N 1.2450(3) 0.3167(3) 0.4950(3) 0.0386(7) Uani 1 1 d .
O1 O 0.9358(3) 0.2807(3) 0.3576(3) 0.0448(7) Uani 1 1 d .
O2 O 0.7594(3) 0.3728(2) 0.3643(3) 0.0422(6) Uani 1 1 d .
O3 O 0.4166(3) -0.2696(3) 0.0156(3) 0.0572(8) Uani 1 1 d .
O4 O 1.0676(3) 0.4149(3) 0.6344(3) 0.0438(7) Uani 1 1 d .
O5 O 0.8912(3) 0.5069(3) 0.6393(3) 0.0421(6) Uani 1 1 d .
O6 O 0.8843(3) 0.2046(3) 0.9797(3) 0.0562(8) Uani 1 1 d .
C1 C 0.8067(4) 0.2715(4) 0.3253(4) 0.0375(9) Uani 1 1 d .
C2 C 0.7030(4) 0.1280(4) 0.2372(4) 0.0392(9) Uani 1 1 d .
C3 C 0.7509(4) 0.0141(4) 0.1960(5) 0.0555(12) Uani 1 1 d .
H3 H 0.8468 0.0280 0.2178 0.067 Uiso 1 1 calc R
C4 C 0.6589(4) -0.1197(4) 0.1232(5) 0.0637(14) Uani 1 1 d .
H4 H 0.6926 -0.1955 0.0971 0.076 Uiso 1 1 calc R
C5 C 0.5160(4) -0.1403(4) 0.0893(4) 0.0472(10) Uani 1 1 d .
C6 C 0.4654(4) -0.0283(4) 0.1259(4) 0.0451(10) Uani 1 1 d .
H6 H 0.3690 -0.0422 0.1013 0.054 Uiso 1 1 calc R
C7 C 0.5592(4) 0.1049(4) 0.1995(4) 0.0437(10) Uani 1 1 d .
H7 H 0.5251 0.1806 0.2241 0.052 Uiso 1 1 calc R
C8 C 0.4627(4) -0.3839(4) 0.0093(4) 0.0454(10) Uani 1 1 d .
C9 C 0.5301(5) -0.3927(4) 0.1240(5) 0.0604(12) Uani 1 1 d .
H9 H 0.5494 -0.3198 0.2081 0.073 Uiso 1 1 calc R
C10 C 0.4301(5) -0.4901(5) -0.1154(5) 0.0560(11) Uani 1 1 d .
H10 H 0.3822 -0.4844 -0.1932 0.067 Uiso 1 1 calc R
C11 C 0.9727(4) 0.4412(4) 0.6717(4) 0.0399(9) Uani 1 1 d .
C12 C 0.9543(4) 0.3835(4) 0.7582(4) 0.0406(9) Uani 1 1 d .
C13 C 1.0341(5) 0.3014(5) 0.7877(5) 0.0539(12) Uani 1 1 d .
H13 H 1.1035 0.2876 0.7581 0.065 Uiso 1 1 calc R
C14 C 1.0132(5) 0.2390(5) 0.8605(5) 0.0555(12) Uani 1 1 d .
H14 H 1.0670 0.1829 0.8784 0.067 Uiso 1 1 calc R
C15 C 0.9120(4) 0.2612(4) 0.9058(4) 0.0443(10) Uani 1 1 d .
C16 C 0.8329(4) 0.3462(4) 0.8812(4) 0.0439(10) Uani 1 1 d .
H16 H 0.7658 0.3622 0.9138 0.053 Uiso 1 1 calc R
C17 C 0.8544(4) 0.4070(4) 0.8079(4) 0.0432(10) Uani 1 1 d .
H17 H 0.8016 0.4644 0.7915 0.052 Uiso 1 1 calc R
C18 C 0.9447(4) 0.1015(4) 0.9889(4) 0.0431(10) Uani 1 1 d .
C19 C 1.0544(5) 0.1345(5) 1.1095(5) 0.0536(11) Uani 1 1 d .
H19 H 1.0904 0.2243 1.1830 0.064 Uiso 1 1 calc R
C20 C 0.8890(5) -0.0308(5) 0.8801(5) 0.0534(11) Uani 1 1 d .
H20 H 0.8134 -0.0511 0.7994 0.064 Uiso 1 1 calc R
C21 C 1.2036(4) 0.1960(4) 0.4898(5) 0.0489(10) Uani 1 1 d .
H21 H 1.1151 0.1695 0.4859 0.059 Uiso 1 1 calc R
C22 C 1.2861(5) 0.1083(5) 0.4899(5) 0.0649(14) Uani 1 1 d .
H22 H 1.2524 0.0241 0.4847 0.078 Uiso 1 1 calc R
C23 C 1.4200(5) 0.1468(5) 0.4979(6) 0.0683(14) Uani 1 1 d .
C24 C 1.4612(5) 0.2714(5) 0.5032(6) 0.0710(15) Uani 1 1 d .
H24 H 1.5494 0.3017 0.5079 0.085 Uiso 1 1 calc R
C25 C 1.3719(5) 0.3509(4) 0.5016(5) 0.0559(12) Uani 1 1 d .
H25 H 1.4027 0.4351 0.5055 0.067 Uiso 1 1 calc R
C26 C 1.5177(7) 0.0572(7) 0.5000(10) 0.132(3) Uani 1 1 d .
H26 H 1.6044 0.0854 0.5012 0.158 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
O1 Cu1 O2 168.27(11) . 2_766
O1 Cu1 O5 90.98(12) . 2_766
O2 Cu1 O5 87.33(11) 2_766 2_766
O1 Cu1 O4 88.04(12) . .
O2 Cu1 O4 91.26(12) 2_766 .
O5 Cu1 O4 168.28(10) 2_766 .
O1 Cu1 N1 92.20(11) . .
O2 Cu1 N1 99.52(11) 2_766 .
O5 Cu1 N1 100.49(11) 2_766 .
O4 Cu1 N1 91.22(11) . .
O1 Cu1 Cu1 79.87(8) . 2_766
O2 Cu1 Cu1 88.49(8) 2_766 2_766
O5 Cu1 Cu1 88.93(8) 2_766 2_766
O4 Cu1 Cu1 79.40(8) . 2_766
N1 Cu1 Cu1 167.85(8) . 2_766
C25 N1 C21 116.5(3) . .
C25 N1 Cu1 125.4(3) . .
C21 N1 Cu1 118.1(3) . .
C1 O1 Cu1 128.0(3) . .
C1 O2 Cu1 117.7(2) . 2_766
C5 O3 C8 118.5(3) . .
C11 O4 Cu1 128.1(2) . .
C11 O5 Cu1 117.2(2) . 2_766
C15 O6 C18 117.8(3) . .
O1 C1 O2 125.3(3) . .
O1 C1 C2 116.5(3) . .
O2 C1 C2 118.1(3) . .
C3 C2 C7 118.5(3) . .
C3 C2 C1 119.9(3) . .
C7 C2 C1 121.6(3) . .
C4 C3 C2 121.1(4) . .
C3 C4 C5 119.4(4) . .
O3 C5 C6 116.2(3) . .
O3 C5 C4 123.4(4) . .
C6 C5 C4 120.4(4) . .
C5 C6 C7 119.4(4) . .
C6 C7 C2 121.2(4) . .
C10 C8 C9 121.1(4) . .
C10 C8 O3 117.7(4) . .
C9 C8 O3 121.0(4) . .
C8 C9 C10 120.3(4) . 2_645
C8 C10 C9 118.5(4) . 2_645
O5 C11 O4 126.0(3) . .
O5 C11 C12 118.1(3) . .
O4 C11 C12 115.9(3) . .
C13 C12 C17 118.2(3) . .
C13 C12 C11 120.1(4) . .
C17 C12 C11 121.6(3) . .
C12 C13 C14 121.6(4) . .
C15 C14 C13 119.1(4) . .
C14 C15 O6 123.4(3) . .
C14 C15 C16 120.8(4) . .
O6 C15 C16 115.9(3) . .
C17 C16 C15 119.4(4) . .
C16 C17 C12 120.8(3) . .
C19 C18 C20 121.6(4) . .
C19 C18 O6 118.5(4) . .
C20 C18 O6 119.9(4) . .
C18 C19 C20 118.4(4) . 2_757
C18 C20 C19 120.0(4) . 2_757
N1 C21 C22 123.1(4) . .
C21 C22 C23 119.5(4) . .
C24 C23 C22 116.8(4) . .
C24 C23 C26 120.4(5) . .
C22 C23 C26 122.8(5) . .
C25 C24 C23 119.6(4) . .
N1 C25 C24 124.6(4) . .
C26 C26 C23 120.9(7) 2_856 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.957(3) .
Cu1 O2 1.960(2) 2_766
Cu1 O5 1.967(2) 2_766
Cu1 O4 1.969(2) .
Cu1 N1 2.180(3) .
Cu1 Cu1 2.6368(10) 2_766
N1 C25 1.320(5) .
N1 C21 1.330(5) .
O1 C1 1.260(4) .
O2 C1 1.264(4) .
O2 Cu1 1.960(2) 2_766
O3 C5 1.372(4) .
O3 C8 1.394(5) .
O4 C11 1.259(4) .
O5 C11 1.254(4) .
O5 Cu1 1.967(2) 2_766
O6 C15 1.378(4) .
O6 C18 1.398(4) .
C1 C2 1.495(5) .
C2 C3 1.381(5) .
C2 C7 1.383(5) .
C3 C4 1.379(5) .
C4 C5 1.383(5) .
C5 C6 1.377(5) .
C6 C7 1.380(5) .
C8 C10 1.359(6) .
C8 C9 1.368(6) .
C9 C10 1.388(6) 2_645
C10 C9 1.388(6) 2_645
C11 C12 1.493(5) .
C12 C13 1.380(5) .
C12 C17 1.395(5) .
C13 C14 1.387(5) .
C14 C15 1.373(5) .
C15 C16 1.386(5) .
C16 C17 1.382(5) .
C18 C19 1.365(6) .
C18 C20 1.371(6) .
C19 C20 1.388(6) 2_757
C20 C19 1.388(6) 2_757
C21 C22 1.381(5) .
C22 C23 1.392(6) .
C23 C24 1.371(6) .
C23 C26 1.517(6) .
C24 C25 1.367(6) .
C26 C26 1.283(11) 2_856
