#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/05/7000531.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_7000531
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            'C19 H13 N2 O6'
_chemical_formula_weight         365.31
_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                 126.979(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.141(3)
_cell_length_b                   7.8241(10)
_cell_length_c                   19.886(2)
_cell_measurement_reflns_used    3242
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.506
_cell_volume                     3249.2(7)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8254
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9766
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0517
_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)+(0.0893P)²+1.8465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                2990
_reflns_number_total             3489
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b815843f.txt
_cod_data_source_block           13
_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.

'_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7000531
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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.05783(5) 0.45611(15) 0.30474(7) 0.0308(3) Uani 1 1 d . . .
H1 H 0.0000 0.463(6) 0.2500 0.084(13) Uiso 1 2 d S . .
O2 O 0.15318(6) 0.50985(18) 0.33859(8) 0.0379(3) Uani 1 1 d . . .
O3 O 0.00441(7) 0.62562(17) 0.04010(7) 0.0448(4) Uani 1 1 d . . .
H3 H 0.0000 0.5000 0.0000 0.118(18) Uiso 1 2 d S . .
O4 O 0.03856(8) 0.44560(16) 0.14510(8) 0.0466(4) Uani 1 1 d . . .
O5 O 0.16529(9) 0.9779(2) 0.44648(9) 0.0693(5) Uani 1 1 d . . .
O6 O 0.11438(7) 0.73642(19) 0.42991(8) 0.0443(4) Uani 1 1 d . . .
H6 H 0.1330(15) 0.742(4) 0.486(2) 0.096(11) Uiso 1 1 d . . .
C1 C 0.07486(7) 0.7225(2) 0.25853(9) 0.0248(3) Uani 1 1 d . . .
C2 C 0.04323(7) 0.7420(2) 0.17195(9) 0.0266(3) Uani 1 1 d . . .
C3 C 0.02772(9) 0.9051(2) 0.13664(11) 0.0353(4) Uani 1 1 d . . .
H3A H 0.0060 0.9172 0.0789 0.042 Uiso 1 1 calc R . .
C4 C 0.04409(10) 1.0485(2) 0.18586(13) 0.0430(5) Uani 1 1 d . . .
H4A H 0.0331 1.1567 0.1616 0.052 Uiso 1 1 calc R . .
C5 C 0.07680(9) 1.0302(2) 0.27135(12) 0.0396(4) Uani 1 1 d . . .
H5A H 0.0888 1.1270 0.3049 0.048 Uiso 1 1 calc R . .
C6 C 0.09211(8) 0.8694(2) 0.30833(10) 0.0311(4) Uani 1 1 d . . .
C7 C 0.02758(8) 0.5898(2) 0.11672(9) 0.0277(3) Uani 1 1 d . . .
C8 C 0.09718(7) 0.5498(2) 0.30184(9) 0.0255(3) Uani 1 1 d . . .
C9 C 0.12788(9) 0.8658(2) 0.40196(11) 0.0365(4) Uani 1 1 d . . .
N1 N 0.36333(8) 0.1494(2) 0.52915(9) 0.0438(4) Uani 1 1 d . . .
N2 N 0.17151(8) 0.2476(2) 0.09182(9) 0.0412(4) Uani 1 1 d . . .
C10 C 0.29983(11) 0.1255(3) 0.48444(12) 0.0468(5) Uani 1 1 d . . .
H10A H 0.2825 0.0878 0.5112 0.056 Uiso 1 1 calc R . .
C11 C 0.26053(10) 0.1564(3) 0.39955(11) 0.0429(5) Uani 1 1 d . . .
H11A H 0.2166 0.1406 0.3688 0.051 Uiso 1 1 calc R . .
C12 C 0.28641(9) 0.2114(2) 0.35953(10) 0.0355(4) Uani 1 1 d . . .
C13 C 0.35223(10) 0.2407(3) 0.40886(12) 0.0444(5) Uani 1 1 d . . .
H13A H 0.3707 0.2833 0.3844 0.053 Uiso 1 1 calc R . .
C14 C 0.38977(10) 0.2065(3) 0.49373(12) 0.0470(5) Uani 1 1 d . . .
H14A H 0.4338 0.2234 0.5264 0.056 Uiso 1 1 calc R . .
C15 C 0.14634(9) 0.2792(3) 0.13227(11) 0.0414(5) Uani 1 1 d . . .
H15A H 0.1032 0.3076 0.1009 0.050 Uiso 1 1 calc R . .
C16 C 0.18202(9) 0.2714(3) 0.21932(11) 0.0386(4) Uani 1 1 d . . .
H16A H 0.1629 0.2939 0.2455 0.046 Uiso 1 1 calc R . .
C17 C 0.24631(8) 0.2297(2) 0.26664(10) 0.0332(4) Uani 1 1 d . . .
C18 C 0.27195(9) 0.1975(3) 0.22398(11) 0.0431(5) Uani 1 1 d . . .
H18A H 0.3150 0.1695 0.2536 0.052 Uiso 1 1 calc R . .
C19 C 0.23324(10) 0.2073(3) 0.13741(12) 0.0462(5) Uani 1 1 d . . .
H19A H 0.2511 0.1848 0.1096 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'
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
C8 O1 H1 121.7(15) . . ?
C7 O3 H3 112.85(12) . . ?
C9 O6 H6 114(2) . . ?
C2 C1 C6 118.71(14) . . ?
C2 C1 C8 122.41(13) . . ?
C6 C1 C8 118.57(13) . . ?
C3 C2 C1 119.80(14) . . ?
C3 C2 C7 119.28(13) . . ?
C1 C2 C7 120.89(14) . . ?
C4 C3 C2 121.06(15) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C4 C3 119.33(16) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 121.03(16) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C5 C6 C1 120.03(15) . . ?
C5 C6 C9 116.11(15) . . ?
C1 C6 C9 123.85(15) . . ?
O4 C7 O3 124.26(15) . . ?
O4 C7 C2 120.81(14) . . ?
O3 C7 C2 114.89(14) . . ?
O2 C8 O1 121.92(15) . . ?
O2 C8 C1 118.76(14) . . ?
O1 C8 C1 119.05(13) . . ?
O5 C9 O6 123.91(16) . . ?
O5 C9 C6 121.36(17) . . ?
O6 C9 C6 114.72(15) . . ?
C14 N1 C10 121.77(16) . . ?
C19 N2 C15 118.02(15) . . ?
N1 C10 C11 120.19(19) . . ?
N1 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 119.92(19) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 117.95(16) . . ?
C11 C12 C17 121.41(17) . . ?
C13 C12 C17 120.56(16) . . ?
C14 C13 C12 119.93(19) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
N1 C14 C13 120.15(19) . . ?
N1 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
N2 C15 C16 122.60(17) . . ?
N2 C15 H15A 118.7 . . ?
C16 C15 H15A 118.7 . . ?
C17 C16 C15 119.27(16) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 117.63(15) . . ?
C16 C17 C12 121.95(16) . . ?
C18 C17 C12 120.36(16) . . ?
C19 C18 C17 119.56(17) . . ?
C19 C18 H18A 120.2 . . ?
C17 C18 H18A 120.2 . . ?
N2 C19 C18 122.93(17) . . ?
N2 C19 H19A 118.5 . . ?
C18 C19 H19A 118.5 . . ?
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
O1 C8 1.292(2) . ?
O1 H1 1.222(2) . ?
O2 C8 1.2197(19) . ?
O3 C7 1.2871(19) . ?
O3 H3 1.2266(13) . ?
O4 C7 1.216(2) . ?
O5 C9 1.212(2) . ?
O6 C9 1.302(2) . ?
O6 H6 0.90(4) . ?
C1 C2 1.399(2) . ?
C1 C6 1.403(2) . ?
C1 C8 1.518(2) . ?
C2 C3 1.394(2) . ?
C2 C7 1.500(2) . ?
C3 C4 1.377(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.376(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.389(3) . ?
C5 H5A 0.9300 . ?
C6 C9 1.499(2) . ?
N1 C14 1.326(3) . ?
N1 C10 1.344(3) . ?
N2 C19 1.329(2) . ?
N2 C15 1.333(2) . ?
C10 C11 1.370(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.395(3) . ?
C12 C17 1.484(2) . ?
C13 C14 1.375(3) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.388(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.384(3) . ?
C18 C19 1.378(3) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
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
O3 H3 O3 1.2266(13) 1.2266(13) 2.453(3) 180.00(14) 5_565
O3 H3 O4 1.2266(13) 2.4543(13) 3.1872(17) 115.90(7) 5_565
O6 H6 N2 0.90(4) 1.71(4) 2.6129(19) 178(3) 6_566
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21133737
