#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:33:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180085 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/31/7053123.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_7053123
loop_
_publ_author_name
'Patra, Ranjan'
'Titi, Hatem M.'
'Goldberg, Israel'
_publ_section_title
;
 Metal--organic coordination polymers with a new 3,5-(4-carboxybenzyloxy)
 benzoic acid linker
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1494
_journal_paper_doi               10.1039/c3nj00054k
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C23 H15 Cu2 O9, C4 H9 N O'
_chemical_formula_sum            'C23 H15 Cu2 O9'
_chemical_formula_weight         649.55
_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                 98.1557(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8091(4)
_cell_length_b                   25.5978(7)
_cell_length_c                   5.7377(2)
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.65
_cell_volume                     2589.21(13)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. ω 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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14289
_diffrn_reflns_theta_full        27.82
_diffrn_reflns_theta_max         27.82
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.7858
_exptl_absorpt_correction_T_min  0.5896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
There are two molecules of the DMA solvent per unit-cell
located on, and disordered about, crystallographic inversion
centers at 0,0,0 and 0.5,0.5,0.
;
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         3075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0401
_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)+(0.0667P)²+1.4521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                2675
_reflns_number_total             3075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00054k.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7053123
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
Cu1 Cu -0.083534(16) 0.478207(11) 0.04994(5) 0.01487(13) Uani 1 1 d .
O2 O 0.0000 0.50940(9) 0.2500 0.0115(5) Uani 1 2 d S
O3 O -0.04079(10) 0.40820(6) 0.0808(3) 0.0161(4) Uani 1 1 d .
C4 C 0.0000 0.38586(13) 0.2500 0.0127(6) Uani 1 2 d S
C5 C 0.0000 0.32755(13) 0.2500 0.0127(6) Uani 1 2 d S
C6 C 0.04429(13) 0.30094(9) 0.4341(5) 0.0150(5) Uani 1 1 d .
H6 H 0.0735 0.3195 0.5588 0.018 Uiso 1 1 calc R
C7 C 0.04441(13) 0.24653(10) 0.4293(4) 0.0155(5) Uani 1 1 d .
C8 C 0.0000 0.21903(13) 0.2500 0.0157(7) Uani 1 2 d S
H8 H 0.0000 0.1819 0.2500 0.019 Uiso 1 2 calc SR
O9 O 0.08718(10) 0.21566(7) 0.5926(3) 0.0204(4) Uani 1 1 d .
C10 C 0.13808(14) 0.24036(10) 0.7785(5) 0.0183(5) Uani 1 1 d .
H10A H 0.1095 0.2553 0.8988 0.022 Uiso 1 1 calc R
H10B H 0.1670 0.2687 0.7147 0.022 Uiso 1 1 calc R
C11 C 0.19047(14) 0.19779(10) 0.8830(5) 0.0166(5) Uani 1 1 d .
C12 C 0.18126(15) 0.17386(11) 1.0936(5) 0.0223(6) Uani 1 1 d .
H12 H 0.1430 0.1859 1.1801 0.027 Uiso 1 1 calc R
C13 C 0.22767(15) 0.13232(11) 1.1796(5) 0.0213(5) Uani 1 1 d .
H13 H 0.2220 0.1168 1.3265 0.026 Uiso 1 1 calc R
C14 C 0.28240(14) 0.11368(10) 1.0495(5) 0.0167(5) Uani 1 1 d .
C15 C 0.29240(15) 0.13766(11) 0.8390(5) 0.0216(6) Uani 1 1 d .
H15 H 0.3297 0.1251 0.7501 0.026 Uiso 1 1 calc R
C16 C 0.24730(16) 0.18037(11) 0.7588(5) 0.0220(5) Uani 1 1 d .
H16 H 0.2555 0.1977 0.6182 0.026 Uiso 1 1 calc R
C17 C 0.33077(14) 0.06810(10) 1.1383(5) 0.0179(5) Uani 1 1 d .
O18 O 0.36882(10) 0.04630(7) 0.9944(3) 0.0209(4) Uani 1 1 d .
O19 O 0.33061(10) 0.05469(7) 1.3517(3) 0.0198(4) Uani 1 1 d .
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'
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 O18 90.48(8) . 3_454
O2 Cu1 O3 93.94(8) . .
O18 Cu1 O3 175.19(8) 3_454 .
O2 Cu1 O19 178.66(7) . 8_454
O18 Cu1 O19 90.21(8) 3_454 8_454
O3 Cu1 O19 85.41(8) . 8_454
Cu1 O2 Cu1 130.83(13) . 2
C4 O3 Cu1 131.43(17) . .
O3 C4 O3 126.2(3) . 2
O3 C4 C5 116.91(15) . .
O3 C4 C5 116.91(15) 2 .
C6 C5 C6 121.9(3) 2 .
C6 C5 C4 119.07(15) 2 .
C6 C5 C4 119.07(15) . .
C7 C6 C5 118.2(2) . .
C7 C6 H6 120.9 . .
C5 C6 H6 120.9 . .
O9 C7 C6 124.4(2) . .
O9 C7 C8 114.5(2) . .
C6 C7 C8 121.1(2) . .
C7 C8 C7 119.4(3) . 2
C7 C8 H8 120.3 . .
C7 C8 H8 120.3 2 .
C7 O9 C10 118.82(19) . .
O9 C10 C11 105.4(2) . .
O9 C10 H10A 110.7 . .
C11 C10 H10A 110.7 . .
O9 C10 H10B 110.7 . .
C11 C10 H10B 110.7 . .
H10A C10 H10B 108.8 . .
C12 C11 C16 119.3(2) . .
C12 C11 C10 121.7(2) . .
C16 C11 C10 118.9(2) . .
C11 C12 C13 120.6(2) . .
C11 C12 H12 119.7 . .
C13 C12 H12 119.7 . .
C14 C13 C12 119.8(2) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C15 C14 C13 120.0(2) . .
C15 C14 C17 120.1(2) . .
C13 C14 C17 119.8(2) . .
C14 C15 C16 119.6(2) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C11 C16 C15 120.6(3) . .
C11 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
O18 C17 O19 125.6(2) . .
O18 C17 C14 117.1(2) . .
O19 C17 C14 117.3(2) . .
C17 O18 Cu1 123.23(17) . 3_546
C17 O19 Cu1 124.48(16) . 8_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.9193(10) .
Cu1 O18 1.9451(18) 3_454
Cu1 O3 1.9452(17) .
Cu1 O19 1.9616(18) 8_454
O2 Cu1 1.9194(10) 2
O3 C4 1.264(2) .
C4 O3 1.264(2) 2
C4 C5 1.493(4) .
C5 C6 1.402(3) 2
C5 C6 1.402(3) .
C6 C7 1.393(3) .
C6 H6 0.9500 .
C7 O9 1.371(3) .
C7 C8 1.396(3) .
C8 C7 1.396(3) 2
C8 H8 0.9500 .
O9 C10 1.444(3) .
C10 C11 1.503(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.385(4) .
C11 C16 1.391(4) .
C12 C13 1.394(4) .
C12 H12 0.9500 .
C13 C14 1.393(4) .
C13 H13 0.9500 .
C14 C15 1.389(4) .
C14 C17 1.496(3) .
C15 C16 1.395(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 O18 1.269(3) .
C17 O19 1.272(3) .
O18 Cu1 1.9451(18) 3_546
O19 Cu1 1.9616(18) 8_557
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.043 342 46 ' '
2 0.500 0.500 0.039 342 46 ' '
