#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000526.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_7000526
loop_
_publ_author_name
'Zheng, Yan-Zhen'
'Zhang, Yue-Biao'
'Tong, Ming-Liang'
'Xue, Wei'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, structures and magnetic properties of a family of metal
 carboxylate polymers viain situ metal--ligand reactions of
 benzene-1,2,3-tricarboxylic acid
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1396
_journal_paper_doi               10.1039/b815843f
_journal_year                    2009
_chemical_formula_sum            'C30 H22 Cu N2 O4'
_chemical_formula_weight         538.04
_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
_cell_angle_alpha                105.562(2)
_cell_angle_beta                 111.228(2)
_cell_angle_gamma                100.438(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1928(10)
_cell_length_b                   10.9107(10)
_cell_length_c                   12.9882(12)
_cell_measurement_reflns_used    1089
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.04
_cell_volume                     1233.2(2)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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    0.0826
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8927
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.9552
_exptl_absorpt_correction_T_min  0.8084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4298
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0682
_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)+(0.0931P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1784
_reflns_number_gt                3000
_reflns_number_total             4298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815843f.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000526
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.91219(7) 0.66456(7) 0.56655(6) 0.0314(3) Uani 1 1 d . . .
O1 O 0.7287(4) 0.6773(4) 0.5821(3) 0.0373(9) Uani 1 1 d . . .
O2 O 0.8604(4) 0.8924(4) 0.6657(4) 0.0520(12) Uani 1 1 d . . .
O3 O 0.2059(4) 0.5548(4) 0.5484(4) 0.0479(11) Uani 1 1 d . . .
O4 O 0.1084(4) 0.7203(4) 0.5748(4) 0.0457(11) Uani 1 1 d . . .
N1 N 1.0012(5) 0.6376(5) 0.7208(4) 0.0355(11) Uani 1 1 d . . .
N2 N 0.8384(5) 0.7155(4) 0.4202(4) 0.0344(11) Uani 1 1 d . . .
C1 C 0.6048(6) 0.8356(6) 0.6212(5) 0.0323(13) Uani 1 1 d . . .
C2 C 0.4759(5) 0.7394(5) 0.5965(4) 0.0279(12) Uani 1 1 d . . .
H2 H 0.4725 0.6502 0.5795 0.034 Uiso 1 1 calc R . .
C3 C 0.3529(5) 0.7760(5) 0.5972(4) 0.0298(12) Uani 1 1 d . . .
C4 C 0.3607(6) 0.9102(6) 0.6226(5) 0.0385(14) Uani 1 1 d . . .
H4 H 0.2795 0.9366 0.6245 0.046 Uiso 1 1 calc R . .
C5 C 0.4872(7) 1.0042(6) 0.6448(6) 0.0479(17) Uani 1 1 d . . .
H5 H 0.4909 1.0934 0.6601 0.057 Uiso 1 1 calc R . .
C6 C 0.6061(6) 0.9665(6) 0.6442(5) 0.0419(15) Uani 1 1 d . . .
H6 H 0.6914 1.0309 0.6599 0.050 Uiso 1 1 calc R . .
C7 C 0.7425(6) 0.7998(6) 0.6239(5) 0.0350(13) Uani 1 1 d . . .
C8 C 0.2123(6) 0.6727(6) 0.5712(5) 0.0305(13) Uani 1 1 d . . .
C9 C 1.0215(10) 0.7227(8) 0.8217(7) 0.082(3) Uani 1 1 d U . .
H9 H 0.9902 0.7975 0.8207 0.098 Uiso 1 1 calc R . .
C10 C 1.0858(10) 0.7092(8) 0.9289(7) 0.088(3) Uani 1 1 d U . .
H10 H 1.0978 0.7751 0.9972 0.105 Uiso 1 1 calc R . .
C11 C 1.1326(6) 0.6017(6) 0.9381(5) 0.0419(15) Uani 1 1 d . . .
C12 C 1.1105(9) 0.5142(7) 0.8325(6) 0.062(2) Uani 1 1 d . . .
H12 H 1.1396 0.4379 0.8303 0.074 Uiso 1 1 calc R . .
C13 C 1.0467(8) 0.5353(7) 0.7292(6) 0.061(2) Uani 1 1 d . . .
H13 H 1.0348 0.4718 0.6597 0.073 Uiso 1 1 calc R . .
C14 C 1.1969(6) 0.5815(6) 1.0524(5) 0.0409(15) Uani 1 1 d . . .
C15 C 1.2172(8) 0.6710(7) 1.1572(6) 0.0589(19) Uani 1 1 d . . .
H15 H 1.1914 0.7485 1.1574 0.071 Uiso 1 1 calc R . .
C16 C 1.2740(8) 0.6508(8) 1.2617(6) 0.064(2) Uani 1 1 d . . .
H16 H 1.2874 0.7155 1.3312 0.077 Uiso 1 1 calc R . .
C17 C 1.3104(8) 0.5411(8) 1.2663(6) 0.061(2) Uani 1 1 d . . .
H17 H 1.3452 0.5259 1.3370 0.073 Uiso 1 1 calc R . .
C18 C 1.2951(10) 0.4525(9) 1.1645(7) 0.086(3) Uani 1 1 d . . .
H18 H 1.3229 0.3761 1.1658 0.103 Uiso 1 1 calc R . .
C19 C 1.2396(10) 0.4720(8) 1.0592(7) 0.078(3) Uani 1 1 d . . .
H19 H 1.2310 0.4087 0.9909 0.094 Uiso 1 1 calc R . .
C20 C 0.7015(7) 0.6545(6) 0.3333(6) 0.0475(16) Uani 1 1 d . . .
H20 H 0.6392 0.5862 0.3397 0.057 Uiso 1 1 calc R . .
C21 C 0.6489(7) 0.6883(7) 0.2351(6) 0.0513(17) Uani 1 1 d . . .
H21 H 0.5530 0.6423 0.1765 0.062 Uiso 1 1 calc R . .
C22 C 0.7367(7) 0.7900(6) 0.2221(5) 0.0394(15) Uani 1 1 d . . .
C23 C 0.8775(7) 0.8557(6) 0.3151(6) 0.0494(17) Uani 1 1 d . . .
H23 H 0.9407 0.9269 0.3128 0.059 Uiso 1 1 calc R . .
C24 C 0.9229(7) 0.8154(6) 0.4098(5) 0.0451(16) Uani 1 1 d . . .
H24 H 1.0179 0.8602 0.4701 0.054 Uiso 1 1 calc R . .
C25 C 0.6881(8) 0.8275(6) 0.1172(6) 0.0507(17) Uani 1 1 d . . .
C26 C 0.5480(10) 0.7841(10) 0.0364(8) 0.090(3) Uani 1 1 d U . .
H26 H 0.4775 0.7298 0.0482 0.108 Uiso 1 1 calc R . .
C27 C 0.5021(12) 0.8160(11) -0.0645(9) 0.109(3) Uani 1 1 d U . .
H27 H 0.4021 0.7849 -0.1166 0.130 Uiso 1 1 calc R . .
C28 C 0.5947(11) 0.8879(9) -0.0881(7) 0.082(3) Uani 1 1 d . . .
H28 H 0.5610 0.9165 -0.1514 0.099 Uiso 1 1 calc R . .
C29 C 0.7457(13) 0.9218(10) -0.0171(9) 0.113(3) Uani 1 1 d U . .
H29 H 0.8143 0.9621 -0.0391 0.136 Uiso 1 1 calc R . .
C30 C 0.7944(12) 0.8943(10) 0.0897(9) 0.107(3) Uani 1 1 d U . .
H30 H 0.8948 0.9202 0.1400 0.129 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
_geom_angle_publ_flag
O4 Cu1 O1 159.62(17) 1_655 . ?
O4 Cu1 N1 89.24(18) 1_655 . ?
O1 Cu1 N1 93.22(17) . . ?
O4 Cu1 N2 86.93(17) 1_655 . ?
O1 Cu1 N2 88.38(17) . . ?
N1 Cu1 N2 173.01(19) . . ?
O4 Cu1 O3 111.11(16) 1_655 2_666 ?
O1 Cu1 O3 88.73(16) . 2_666 ?
N1 Cu1 O3 96.53(17) . 2_666 ?
N2 Cu1 O3 90.30(17) . 2_666 ?
C7 O1 Cu1 107.4(3) . . ?
C8 O3 Cu1 150.7(4) . 2_666 ?
C8 O4 Cu1 140.0(4) . 1_455 ?
C13 N1 C9 114.2(6) . . ?
C13 N1 Cu1 122.8(4) . . ?
C9 N1 Cu1 122.9(5) . . ?
C24 N2 C20 116.9(5) . . ?
C24 N2 Cu1 121.2(4) . . ?
C20 N2 Cu1 121.8(4) . . ?
C6 C1 C2 118.7(5) . . ?
C6 C1 C7 119.4(5) . . ?
C2 C1 C7 121.9(5) . . ?
C3 C2 C1 120.4(5) . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 C8 121.0(5) . . ?
C4 C3 C8 120.3(5) . . ?
C5 C4 C3 120.6(5) . . ?
C6 C5 C4 119.7(5) . . ?
C5 C6 C1 121.9(5) . . ?
O2 C7 O1 124.6(5) . . ?
O2 C7 C1 118.4(5) . . ?
O1 C7 C1 117.1(5) . . ?
O3 C8 O4 125.7(5) . . ?
O3 C8 C3 120.0(5) . . ?
O4 C8 C3 114.3(5) . . ?
N1 C9 C10 124.4(7) . . ?
C11 C10 C9 121.6(8) . . ?
C12 C11 C10 113.2(6) . . ?
C12 C11 C14 123.9(6) . . ?
C10 C11 C14 122.8(6) . . ?
C11 C12 C13 121.7(6) . . ?
N1 C13 C12 124.9(6) . . ?
C19 C14 C15 115.5(6) . . ?
C19 C14 C11 121.9(6) . . ?
C15 C14 C11 122.6(6) . . ?
C14 C15 C16 122.4(7) . . ?
C17 C16 C15 121.4(7) . . ?
C16 C17 C18 117.5(7) . . ?
C17 C18 C19 121.7(8) . . ?
C14 C19 C18 121.5(7) . . ?
N2 C20 C21 122.8(6) . . ?
C20 C21 C22 120.8(6) . . ?
C21 C22 C23 115.9(5) . . ?
C21 C22 C25 123.2(6) . . ?
C23 C22 C25 120.9(6) . . ?
C24 C23 C22 120.0(6) . . ?
N2 C24 C23 123.6(6) . . ?
C26 C25 C30 117.0(8) . . ?
C26 C25 C22 122.8(7) . . ?
C30 C25 C22 119.4(7) . . ?
C25 C26 C27 123.1(9) . . ?
C28 C27 C26 121.7(10) . . ?
C27 C28 C29 119.0(9) . . ?
C28 C29 C30 119.5(9) . . ?
C25 C30 C29 118.7(9) . . ?
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
Cu1 O4 1.937(4) 1_655 ?
Cu1 O1 1.978(4) . ?
Cu1 N1 2.005(5) . ?
Cu1 N2 2.042(4) . ?
Cu1 O3 2.268(4) 2_666 ?
O1 C7 1.261(7) . ?
O2 C7 1.247(6) . ?
O3 C8 1.224(6) . ?
O3 Cu1 2.268(4) 2_666 ?
O4 C8 1.270(6) . ?
O4 Cu1 1.937(4) 1_455 ?
N1 C13 1.300(8) . ?
N1 C9 1.306(9) . ?
N2 C24 1.331(7) . ?
N2 C20 1.335(7) . ?
C1 C6 1.375(8) . ?
C1 C2 1.394(7) . ?
C1 C7 1.515(7) . ?
C2 C3 1.386(7) . ?
C3 C4 1.392(7) . ?
C3 C8 1.516(7) . ?
C4 C5 1.375(8) . ?
C5 C6 1.351(8) . ?
C9 C10 1.369(10) . ?
C10 C11 1.362(9) . ?
C11 C12 1.357(9) . ?
C11 C14 1.485(8) . ?
C12 C13 1.365(8) . ?
C14 C19 1.357(9) . ?
C14 C15 1.363(9) . ?
C15 C16 1.365(9) . ?
C16 C17 1.325(10) . ?
C17 C18 1.348(10) . ?
C18 C19 1.368(10) . ?
C20 C21 1.371(8) . ?
C21 C22 1.382(8) . ?
C22 C23 1.393(8) . ?
C22 C25 1.467(8) . ?
C23 C24 1.368(8) . ?
C25 C26 1.330(10) . ?
C25 C30 1.403(11) . ?
C26 C27 1.384(11) . ?
C27 C28 1.292(12) . ?
C28 C29 1.392(12) . ?
C29 C30 1.427(12) . ?
