#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028847.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_7028847
loop_
_publ_author_name
'Bhattacharya, Biswajit'
'Haldar, Ritesh'
'Dey, Rajdip'
'Maji, Tapas Kumar'
'Ghoshal, Debajyoti'
_publ_section_title
;
 Porous coordination polymers based on functionalized Schiff base linkers:
 enhanced CO2 uptake by pore surface modification.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2272
_journal_page_last               2282
_journal_paper_doi               10.1039/c3dt52266k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C12 H13 Cu N2 O5'
_chemical_formula_weight         328.78
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 91.660(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.642(2)
_cell_length_b                   13.1862(11)
_cell_length_c                   8.5395(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      2.6
_cell_volume                     3223.8(4)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13405
_diffrn_reflns_theta_full        26.48
_diffrn_reflns_theta_max         26.48
_diffrn_reflns_theta_min         2.63
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.372
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'XPREP' - A PROGRAM DATA PREPARATION & RECIPROCAL 
SPACE EXPLORATION,
Bruker Analytical X-ray Systems, 1997
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.296
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0844P)²+12.6846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1765
_reflns_number_gt                2818
_reflns_number_total             3321
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3dt52266k.txt
_cod_data_source_block           DG1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7028847
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.34606(16) -0.0262(4) 0.3393(6) 0.0241(10) Uani 1 1 d . . .
H1 H 0.3233 0.0099 0.3914 0.029 Uiso 1 1 calc R U .
C2 C 0.38013(16) 0.0272(4) 0.2630(6) 0.0256(10) Uani 1 1 d . . .
H2 H 0.3800 0.0977 0.2639 0.031 Uiso 1 1 calc R U .
C3 C 0.41442(15) -0.0247(4) 0.1852(5) 0.0216(9) Uani 1 1 d . . .
C4 C 0.41183(18) -0.1292(4) 0.1841(6) 0.0307(11) Uani 1 1 d . . .
H4 H 0.4339 -0.1672 0.1318 0.037 Uiso 1 1 calc R U .
C5 C 0.37645(18) -0.1769(4) 0.2610(6) 0.0288(11) Uani 1 1 d . . .
H5 H 0.3748 -0.2473 0.2569 0.035 Uiso 1 1 calc R U .
C6 C 0.45244(15) 0.0304(4) 0.1032(5) 0.0235(10) Uani 1 1 d . . .
C7 C 0.45207(18) 0.1425(4) 0.1080(7) 0.0375(13) Uani 1 1 d . . .
H8A H 0.4781 0.1682 0.0518 0.056 Uiso 1 1 calc R U .
H8B H 0.4544 0.1649 0.2149 0.056 Uiso 1 1 calc R U .
H8C H 0.4235 0.1671 0.0605 0.056 Uiso 1 1 calc R U .
C8 C 0.21016(15) -0.2346(3) 0.2318(5) 0.0149(8) Uani 1 1 d . . .
C9 C 0.18721(16) -0.2111(3) 0.0744(5) 0.0174(9) Uani 1 1 d . . .
H12A H 0.1536 -0.2089 0.0853 0.021 Uiso 1 1 calc R U .
H12B H 0.1942 -0.2651 0.0015 0.021 Uiso 1 1 calc R U .
C10 C 0.20374(16) -0.1099(3) 0.0076(5) 0.0183(9) Uani 1 1 d . . .
H13A H 0.2369 -0.1140 -0.0118 0.022 Uiso 1 1 calc R U .
H13B H 0.1875 -0.0973 -0.0917 0.022 Uiso 1 1 calc R U .
C11 C 0.19484(16) -0.0217(3) 0.1196(5) 0.0196(9) Uani 1 1 d . . .
H14A H 0.1614 -0.0150 0.1312 0.024 Uiso 1 1 calc R U .
H14B H 0.2084 -0.0386 0.2216 0.024 Uiso 1 1 calc R U .
C12 C 0.21414(14) 0.0803(3) 0.0696(5) 0.0159(8) Uani 1 1 d . . .
N1 N 0.34433(12) -0.1269(3) 0.3416(4) 0.0172(7) Uani 1 1 d . . .
N2 N 0.48203(14) -0.0265(3) 0.0369(5) 0.0290(9) Uani 1 1 d . . .
O1 O 0.18559(11) -0.2781(3) 0.3329(4) 0.0239(7) Uani 1 1 d . . .
O2 O 0.18905(10) 0.1562(2) 0.0902(4) 0.0213(7) Uani 1 1 d . . .
O3 O 0.25200(11) -0.2084(2) 0.2527(4) 0.0201(7) Uani 1 1 d . . .
O4 O 0.25419(11) 0.0812(2) 0.0139(4) 0.0222(7) Uani 1 1 d . . .
Cu1 Cu 0.28809(2) -0.20535(4) 0.45252(5) 0.0131(2) Uani 1 1 d . . .
O1W O 0.0931(6) 0.1037(12) -0.0620(17) 0.105(4) Uiso 0.5 1 d . . P
O2W O 0.4388(12) -0.388(3) 0.041(4) 0.115(10) Uiso 0.25 1 d . . P
O3W O 0.0366(13) 0.120(3) -0.262(4) 0.135(12) Uiso 0.25 1 d . . P
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
N1 C1 C2 122.9(4) . .
C3 C2 C1 119.7(4) . .
C2 C3 C4 117.3(4) . .
C2 C3 C6 121.4(4) . .
C4 C3 C6 121.3(4) . .
C5 C4 C3 119.6(5) . .
N1 C5 C4 123.1(5) . .
N2 C6 C7 127.3(4) . .
N2 C6 C3 115.0(4) . .
C7 C6 C3 117.7(4) . .
O3 C8 O1 125.1(4) . .
O3 C8 C9 117.3(4) . .
O1 C8 C9 117.6(4) . .
C8 C9 C10 112.3(3) . .
C11 C10 C9 111.7(3) . .
C12 C11 C10 115.4(3) . .
O4 C12 O2 125.6(4) . .
O4 C12 C11 117.3(4) . .
O2 C12 C11 117.0(4) . .
C1 N1 C5 117.3(4) . .
C1 N1 Cu1 121.0(3) . .
C5 N1 Cu1 121.5(3) . .
C6 N2 N2 114.2(5) . 5_655
C8 O1 Cu1 118.6(3) . 7_546
C12 O2 Cu1 121.3(3) . 4
C8 O3 Cu1 127.1(3) . .
C12 O4 Cu1 124.7(3) . 6
O3 Cu1 O1 168.25(13) . 7_546
O3 Cu1 O2 89.41(13) . 4_545
O1 Cu1 O2 87.10(14) 7_546 4_545
O3 Cu1 O4 89.84(14) . 6_556
O1 Cu1 O4 91.30(14) 7_546 6_556
O2 Cu1 O4 168.26(13) 4_545 6_556
O3 Cu1 N1 90.53(13) . .
O1 Cu1 N1 101.00(13) 7_546 .
O2 Cu1 N1 96.11(13) 4_545 .
O4 Cu1 N1 95.62(13) 6_556 .
O3 Cu1 Cu1 80.72(9) . 7_546
O1 Cu1 Cu1 87.83(9) 7_546 7_546
O2 Cu1 Cu1 85.73(9) 4_545 7_546
O4 Cu1 Cu1 82.58(9) 6_556 7_546
N1 Cu1 Cu1 171.05(10) . 7_546
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.329(6) .
C1 C2 1.382(6) .
C2 C3 1.382(7) .
C3 C4 1.381(7) .
C3 C6 1.499(6) .
C4 C5 1.376(6) .
C5 N1 1.339(6) .
C6 N2 1.277(7) .
C6 C7 1.479(8) .
C8 O3 1.255(5) .
C8 O1 1.266(5) .
C8 C9 1.511(6) .
C9 C10 1.531(6) .
C10 C11 1.532(6) .
C11 C12 1.520(6) .
C12 O4 1.254(5) .
C12 O2 1.248(5) .
N1 Cu1 2.157(3) .
N2 N2 1.408(7) 5_655
O1 Cu1 1.973(3) 7_546
O2 Cu1 1.977(3) 4
O3 Cu1 1.969(3) .
O4 Cu1 1.981(3) 6
Cu1 O1 1.973(3) 7_546
Cu1 O2 1.977(3) 4_545
Cu1 O4 1.981(3) 6_556
Cu1 Cu1 2.6280(9) 7_546
