#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028848.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_7028848
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 O4'
_chemical_formula_weight         312.78
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.723(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2971(11)
_cell_length_b                   13.1552(4)
_cell_length_c                   8.5923(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      1.4
_cell_volume                     3311.3(2)
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17362
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.328
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.8967
_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    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0487
_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)+(0.0989P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                2504
_reflns_number_total             3796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52266k.txt
_cod_data_source_block           DG2
_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               7028848
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 0.213094(14) -0.20401(4) 0.44769(5) 0.02961(19) Uani 1 1 d .
O3 O 0.24830(10) -0.2055(2) 0.2542(3) 0.0408(7) Uani 1 1 d .
O1 O 0.31177(10) -0.2797(2) 0.3417(3) 0.0434(8) Uani 1 1 d .
O4 O 0.30919(9) 0.1581(2) 0.0994(3) 0.0411(7) Uani 1 1 d .
O2 O 0.24663(10) 0.0800(2) 0.0125(4) 0.0435(8) Uani 1 1 d .
N1 N 0.15718(11) -0.1254(3) 0.3325(4) 0.0372(8) Uani 1 1 d .
C3 C 0.08660(13) -0.0234(4) 0.1789(5) 0.0433(11) Uani 1 1 d .
N2 N 0.01833(13) -0.0268(4) 0.0368(5) 0.0670(13) Uani 1 1 d .
C9 C 0.31124(15) -0.2109(3) 0.0868(5) 0.0383(10) Uani 1 1 d .
H9A H 0.3045 -0.2653 0.0138 0.046 Uiso 1 1 calc R
H9B H 0.3441 -0.2089 0.1028 0.046 Uiso 1 1 calc R
C11 C 0.30579(15) -0.0207(3) 0.1228(5) 0.0416(10) Uani 1 1 d .
H11A H 0.3387 -0.0132 0.1315 0.050 Uiso 1 1 calc R
H11B H 0.2946 -0.0369 0.2256 0.050 Uiso 1 1 calc R
C8 C 0.28887(13) -0.2340(3) 0.2386(5) 0.0330(9) Uani 1 1 d .
C12 C 0.28561(13) 0.0808(3) 0.0729(4) 0.0319(9) Uani 1 1 d .
C4 C 0.12232(15) 0.0273(4) 0.2443(6) 0.0593(14) Uani 1 1 d .
H4 H 0.1236 0.0979 0.2387 0.071 Uiso 1 1 calc R
C5 C 0.15685(15) -0.0260(4) 0.3194(6) 0.0554(13) Uani 1 1 d .
H5 H 0.1811 0.0105 0.3627 0.066 Uiso 1 1 calc R
C10 C 0.29550(15) -0.1098(3) 0.0160(5) 0.0417(10) Uani 1 1 d .
H10A H 0.3107 -0.0994 -0.0824 0.050 Uiso 1 1 calc R
H10B H 0.2629 -0.1127 -0.0047 0.050 Uiso 1 1 calc R
C6 C 0.04819(14) 0.0311(4) 0.1020(5) 0.0492(12) Uani 1 1 d .
C2 C 0.08728(16) -0.1277(4) 0.1901(6) 0.0688(16) Uani 1 1 d .
H2 H 0.0638 -0.1661 0.1462 0.083 Uiso 1 1 calc R
C1 C 0.12292(17) -0.1749(4) 0.2666(7) 0.0654(16) Uani 1 1 d .
H1 H 0.1229 -0.2455 0.2722 0.078 Uiso 1 1 calc R
C7 C 0.04760(19) 0.1442(5) 0.1082(7) 0.0798(19) Uani 1 1 d .
H7A H 0.0210 0.1691 0.0539 0.120 Uiso 1 1 calc R
H7B H 0.0745 0.1704 0.0599 0.120 Uiso 1 1 calc R
H7C H 0.0469 0.1660 0.2148 0.120 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
O3 Cu1 O4 89.59(12) . 4_545
O3 Cu1 O1 168.07(11) . 7_546
O4 Cu1 O1 87.88(13) 4_545 7_546
O3 Cu1 O2 88.99(13) . 6_556
O4 Cu1 O2 168.25(11) 4_545 6_556
O1 Cu1 O2 91.12(13) 7_546 6_556
O3 Cu1 N1 91.16(12) . .
O4 Cu1 N1 95.67(12) 4_545 .
O1 Cu1 N1 100.69(12) 7_546 .
O2 Cu1 N1 96.02(12) 6_556 .
O3 Cu1 Cu1 81.17(8) . 7_546
O4 Cu1 Cu1 85.15(8) 4_545 7_546
O1 Cu1 Cu1 87.00(9) 7_546 7_546
O2 Cu1 Cu1 83.11(8) 6_556 7_546
N1 Cu1 Cu1 172.28(9) . 7_546
C8 O3 Cu1 126.9(3) . .
C8 O1 Cu1 119.9(3) . 7_546
C12 O4 Cu1 122.1(3) . 4
C12 O2 Cu1 123.9(3) . 6
C5 N1 C1 116.7(4) . .
C5 N1 Cu1 121.3(3) . .
C1 N1 Cu1 121.9(3) . .
C4 C3 C2 116.8(4) . .
C4 C3 C6 121.6(5) . .
C2 C3 C6 121.6(4) . .
C6 N2 N2 113.9(6) . 5
C8 C9 C10 112.9(3) . .
C10 C11 C12 115.8(3) . .
O3 C8 O1 124.4(4) . .
O3 C8 C9 117.3(4) . .
O1 C8 C9 118.3(4) . .
O4 C12 O2 125.8(4) . .
O4 C12 C11 116.8(3) . .
O2 C12 C11 117.4(4) . .
C3 C4 C5 119.9(5) . .
N1 C5 C4 123.3(4) . .
C11 C10 C9 112.0(3) . .
N2 C6 C3 114.6(4) . .
N2 C6 C7 126.9(4) . .
C3 C6 C7 118.5(4) . .
C1 C2 C3 119.6(5) . .
N1 C1 C2 123.5(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.967(3) .
Cu1 O4 1.968(3) 4_545
Cu1 O1 1.971(3) 7_546
Cu1 O2 1.981(3) 6_556
Cu1 N1 2.166(3) .
Cu1 Cu1 2.6268(8) 7_546
O3 C8 1.255(5) .
O1 C8 1.258(5) .
O1 Cu1 1.971(3) 7_546
O4 C12 1.248(5) .
O4 Cu1 1.968(3) 4
O2 C12 1.249(4) .
O2 Cu1 1.981(3) 6
N1 C5 1.313(6) .
N1 C1 1.318(6) .
C3 C4 1.357(6) .
C3 C2 1.376(7) .
C3 C6 1.483(5) .
N2 C6 1.284(6) .
N2 N2 1.426(7) 5
C9 C8 1.498(5) .
C9 C10 1.532(6) .
C11 C10 1.517(6) .
C11 C12 1.520(6) .
C4 C5 1.384(6) .
C6 C7 1.488(8) .
C2 C1 1.375(6) .
