#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031621.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_7031621
loop_
_publ_author_name
'Ghosh, Pritam'
'Roychowdhury, Additi'
'Corbella, Montserrat'
'Bhaumik, Asim'
'Mitra, Partha'
'Mobin, Shaikh M.'
'Mukherjee, Ayan'
'Basu, Soumen'
'Banerjee, Priyabrata'
_publ_section_title
;
 Designed synthesis of CO2-promoted copper(ii) coordination polymers:
 synthesis, structural and spectroscopic characterization, and studies of
 versatile functional properties.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13500
_journal_page_last               13508
_journal_paper_doi               10.1039/c4dt00183d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C12 H12 Cu N2 O6'
_chemical_formula_weight         343.78
_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                110.363(4)
_cell_angle_beta                 97.535(4)
_cell_angle_gamma                105.761(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9254(18)
_cell_length_b                   9.0881(18)
_cell_length_c                   9.652(2)
_cell_measurement_reflns_used    8234
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.194
_cell_measurement_theta_min      2.759
_cell_volume                     684.0(2)
_computing_cell_refinement       'BRUKER AXS SMART 3'
_computing_data_collection       'BRUKER AXS SMART 3'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6459
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.5282
_exptl_absorpt_correction_T_min  0.4970
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             350
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2417
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+0.3239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2082
_reflns_number_total             2417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00183d2.cif
_cod_data_source_block           complex1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7031621--7031625.cif.
;
_cod_database_code               7031621
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
Cu1 Cu 0.70909(4) 0.94816(5) 0.81400(4) 0.03071(15) Uani 1 1 d .
O2 O 0.8809(3) 1.1238(3) 0.9933(2) 0.0376(5) Uani 1 1 d .
O1 O 0.6038(3) 0.8577(3) 0.9495(2) 0.0370(5) Uani 1 1 d .
N2 N 0.5424(3) 0.7796(3) 0.6237(3) 0.0322(6) Uani 1 1 d .
C6 C 0.5585(4) 0.8037(4) 0.4958(3) 0.0315(7) Uani 1 1 d .
N1 N 0.7907(3) 1.0325(3) 0.6635(3) 0.0323(6) Uani 1 1 d .
C5 C 0.7020(4) 0.9466(4) 0.5182(3) 0.0312(7) Uani 1 1 d .
C4 C 0.7443(4) 0.9916(5) 0.4027(4) 0.0441(9) Uani 1 1 d .
H4 H 0.6820 0.9313 0.3028 0.053 Uiso 1 1 calc R
C7 C 0.4491(4) 0.7028(4) 0.3567(4) 0.0438(9) Uani 1 1 d .
H7 H 0.4623 0.7226 0.2700 0.053 Uiso 1 1 calc R
C1 C 0.9223(4) 1.1641(4) 0.6947(4) 0.0439(8) Uani 1 1 d .
H1 H 0.9840 1.2232 0.7949 0.053 Uiso 1 1 calc R
C10 C 0.4158(4) 0.6519(4) 0.6134(4) 0.0427(8) Uani 1 1 d .
H10 H 0.4033 0.6342 0.7011 0.051 Uiso 1 1 calc R
C3 C 0.8805(5) 1.1274(5) 0.4372(5) 0.0533(10) Uani 1 1 d .
H3 H 0.9114 1.1591 0.3606 0.064 Uiso 1 1 calc R
C8 C 0.3206(5) 0.5728(5) 0.3481(4) 0.0525(10) Uani 1 1 d .
H8 H 0.2455 0.5033 0.2557 0.063 Uiso 1 1 calc R
C2 C 0.9693(5) 1.2148(5) 0.5847(5) 0.0537(10) Uani 1 1 d .
H2 H 1.0605 1.3076 0.6100 0.064 Uiso 1 1 calc R
C9 C 0.3053(4) 0.5474(5) 0.4784(4) 0.0511(10) Uani 1 1 d .
H9 H 0.2198 0.4594 0.4748 0.061 Uiso 1 1 calc R
O4 O 0.5517(3) 1.1115(3) 0.8887(2) 0.0370(5) Uani 1 1 d .
O3 O 0.8987(3) 0.8221(3) 0.8334(2) 0.0372(5) Uani 1 1 d .
C11 C 0.9964(4) 1.0880(4) 1.0476(3) 0.0297(7) Uani 1 1 d .
C12 C 0.5139(4) 0.9265(4) 1.0185(3) 0.0297(7) Uani 1 1 d .
O6 O 0.6559(4) 0.6104(4) 1.0550(4) 0.0856(10) Uani 1 1 d GD
H333 H 0.6320 0.6984 1.0190 0.128 Uiso 1 1 d GD
H444 H 0.7041 0.5483 1.0647 0.128 Uiso 1 1 d GD
O5 O 0.8754(5) 1.4559(4) 1.0644(7) 0.170(3) Uani 1 1 d GD
H222 H 0.8670 1.4153 0.9674 0.255 Uiso 1 1 d GD
H111 H 0.8563 1.4226 1.1303 0.255 Uiso 1 1 d GD
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'
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
O1 Cu1 O2 90.31(10) . .
O1 Cu1 N1 173.64(10) . .
O2 Cu1 N1 94.87(10) . .
O1 Cu1 N2 93.86(10) . .
O2 Cu1 N2 175.78(10) . .
N1 Cu1 N2 80.92(10) . .
O1 Cu1 O3 90.12(8) . .
O2 Cu1 O3 77.43(8) . .
N1 Cu1 O3 94.59(9) . .
N2 Cu1 O3 103.17(9) . .
O1 Cu1 O4 77.80(8) . .
O2 Cu1 O4 85.84(9) . .
N1 Cu1 O4 98.87(9) . .
N2 Cu1 O4 94.41(9) . .
O3 Cu1 O4 159.34(8) . .
C11 O2 Cu1 119.09(19) . .
C12 O1 Cu1 119.07(19) . .
C10 N2 C6 118.1(3) . .
C10 N2 Cu1 126.8(2) . .
C6 N2 Cu1 115.1(2) . .
N2 C6 C7 122.0(3) . .
N2 C6 C5 114.2(3) . .
C7 C6 C5 123.8(3) . .
C1 N1 C5 118.7(3) . .
C1 N1 Cu1 126.1(2) . .
C5 N1 Cu1 115.2(2) . .
N1 C5 C4 121.3(3) . .
N1 C5 C6 114.5(3) . .
C4 C5 C6 124.1(3) . .
C5 C4 C3 119.1(3) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C8 C7 C6 119.1(3) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
N1 C1 C2 122.4(3) . .
N1 C1 H1 118.8 . .
C2 C1 H1 118.8 . .
N2 C10 C9 122.2(3) . .
N2 C10 H10 118.9 . .
C9 C10 H10 118.9 . .
C2 C3 C4 119.4(3) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C9 C8 C7 118.8(3) . .
C9 C8 H8 120.6 . .
C7 C8 H8 120.6 . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C10 C9 C8 119.8(3) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C12 O4 Cu1 108.55(19) 2_677 .
C11 O3 Cu1 108.63(19) 2_777 .
O3 C11 O2 126.1(3) 2_777 .
O3 C11 C11 118.0(3) 2_777 2_777
O2 C11 C11 115.9(3) . 2_777
O4 C12 O1 125.6(3) 2_677 .
O4 C12 C12 118.0(3) 2_677 2_677
O1 C12 C12 116.4(3) . 2_677
H333 O6 H444 155.9 . .
H222 O5 H111 138.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.979(2) .
Cu1 O2 1.987(2) .
Cu1 N1 1.994(2) .
Cu1 N2 2.005(3) .
Cu1 O3 2.309(2) .
Cu1 O4 2.313(2) .
O2 C11 1.265(4) .
O1 C12 1.265(4) .
N2 C10 1.346(4) .
N2 C6 1.346(4) .
C6 C7 1.382(4) .
C6 C5 1.484(4) .
N1 C1 1.340(4) .
N1 C5 1.347(4) .
C5 C4 1.377(4) .
C4 C3 1.380(5) .
C4 H4 0.9300 .
C7 C8 1.374(5) .
C7 H7 0.9300 .
C1 C2 1.367(5) .
C1 H1 0.9300 .
C10 C9 1.366(5) .
C10 H10 0.9300 .
C3 C2 1.364(5) .
C3 H3 0.9300 .
C8 C9 1.373(5) .
C8 H8 0.9300 .
C2 H2 0.9300 .
C9 H9 0.9300 .
O4 C12 1.228(4) 2_677
O3 C11 1.230(4) 2_777
C11 O3 1.230(4) 2_777
C11 C11 1.567(6) 2_777
C12 O4 1.228(4) 2_677
C12 C12 1.569(6) 2_677
O6 H333 1.0352 .
O6 H444 0.8192 .
O5 H222 0.8621 .
O5 H111 0.8122 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
O1 Cu1 O2 C11 81.5(2) .
N1 Cu1 O2 C11 -102.2(2) .
N2 Cu1 O2 C11 -107.1(13) .
O3 Cu1 O2 C11 -8.6(2) .
O4 Cu1 O2 C11 159.2(2) .
O2 Cu1 O1 C12 81.7(2) .
N1 Cu1 O1 C12 -62.9(9) .
N2 Cu1 O1 C12 -97.6(2) .
O3 Cu1 O1 C12 159.2(2) .
O4 Cu1 O1 C12 -3.9(2) .
O1 Cu1 N2 C10 -3.2(3) .
O2 Cu1 N2 C10 -174.6(12) .
N1 Cu1 N2 C10 -179.5(3) .
O3 Cu1 N2 C10 87.8(3) .
O4 Cu1 N2 C10 -81.2(3) .
O1 Cu1 N2 C6 174.1(2) .
O2 Cu1 N2 C6 2.8(14) .
N1 Cu1 N2 C6 -2.2(2) .
O3 Cu1 N2 C6 -94.8(2) .
O4 Cu1 N2 C6 96.1(2) .
C10 N2 C6 C7 0.5(5) .
Cu1 N2 C6 C7 -177.0(2) .
C10 N2 C6 C5 -179.6(3) .
Cu1 N2 C6 C5 2.8(3) .
O1 Cu1 N1 C1 145.7(8) .
O2 Cu1 N1 C1 1.3(3) .
N2 Cu1 N1 C1 -179.1(3) .
O3 Cu1 N1 C1 -76.5(3) .
O4 Cu1 N1 C1 87.8(3) .
O1 Cu1 N1 C5 -34.0(10) .
O2 Cu1 N1 C5 -178.5(2) .
N2 Cu1 N1 C5 1.1(2) .
O3 Cu1 N1 C5 103.7(2) .
O4 Cu1 N1 C5 -92.0(2) .
C1 N1 C5 C4 0.0(5) .
Cu1 N1 C5 C4 179.8(2) .
C1 N1 C5 C6 -179.7(3) .
Cu1 N1 C5 C6 0.1(3) .
N2 C6 C5 N1 -1.9(4) .
C7 C6 C5 N1 178.0(3) .
N2 C6 C5 C4 178.4(3) .
C7 C6 C5 C4 -1.8(5) .
N1 C5 C4 C3 0.1(5) .
C6 C5 C4 C3 179.8(3) .
N2 C6 C7 C8 -0.6(5) .
C5 C6 C7 C8 179.5(3) .
C5 N1 C1 C2 0.4(5) .
Cu1 N1 C1 C2 -179.4(3) .
C6 N2 C10 C9 0.2(5) .
Cu1 N2 C10 C9 177.4(3) .
C5 C4 C3 C2 -0.5(6) .
C6 C7 C8 C9 0.0(6) .
C4 C3 C2 C1 0.9(6) .
N1 C1 C2 C3 -0.8(6) .
N2 C10 C9 C8 -0.8(6) .
C7 C8 C9 C10 0.7(6) .
O1 Cu1 O4 C12 3.8(2) 2_677
O2 Cu1 O4 C12 -87.4(2) 2_677
N1 Cu1 O4 C12 178.3(2) 2_677
N2 Cu1 O4 C12 96.8(2) 2_677
O3 Cu1 O4 C12 -51.6(3) 2_677
O1 Cu1 O3 C11 -82.4(2) 2_777
O2 Cu1 O3 C11 7.9(2) 2_777
N1 Cu1 O3 C11 101.9(2) 2_777
N2 Cu1 O3 C11 -176.3(2) 2_777
O4 Cu1 O3 C11 -28.7(3) 2_777
Cu1 O2 C11 O3 -171.9(2) 2_777
Cu1 O2 C11 C11 8.0(4) 2_777
Cu1 O1 C12 O4 -176.1(2) 2_677
Cu1 O1 C12 C12 3.6(4) 2_677
