#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:51:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179600 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/64/4506440.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_4506440
loop_
_publ_author_name
'Zuo, Ya'
'Fang, Ming'
'Xiong, Gang'
'Shi, Peng-Fei'
'Zhao, Bin'
'Cui, Jian-Zhong'
'Cheng, Peng'
_publ_section_title
;
 Structural Diversity, Luminescence, and Magnetic Property: Series of
 Coordination Polymers with 2,2′-Bipyridyl-4,4′-Dicarboxylic
 Acid
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3917
_journal_paper_doi               10.1021/cg300323u
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C12 H8 Cu N2 O5'
_chemical_formula_weight         323.74
_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                 125.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.695(4)
_cell_length_b                   8.8627(18)
_cell_length_c                   13.476(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2102.4(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7150
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.8173
_exptl_absorpt_correction_T_min  0.7573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0384
_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)+(0.0406P)²+9.6030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                2070
_reflns_number_total             2401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300323u_si_002.cif
_cod_data_source_block           4
_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 2.4.2 from
2011-04-26.

'_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 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2102.4(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4506440
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 0.113333(19) 0.68975(4) 0.22539(3) 0.00776(12) Uani 1 1 d .
C1 C -0.01236(16) 0.8960(3) 0.1048(3) 0.0083(6) Uani 1 1 d .
C2 C -0.08566(16) 0.9517(3) 0.0293(3) 0.0101(6) Uani 1 1 d .
H2 H -0.0948 1.0542 0.0293 0.012 Uiso 1 1 calc R
C3 C -0.14570(16) 0.8537(3) -0.0466(3) 0.0085(6) Uani 1 1 d .
C4 C -0.12931(16) 0.7028(3) -0.0454(3) 0.0099(6) Uani 1 1 d .
H4 H -0.1678 0.6351 -0.0973 0.012 Uiso 1 1 calc R
C5 C -0.05451(17) 0.6530(3) 0.0342(3) 0.0103(6) Uani 1 1 d .
H5 H -0.0443 0.5508 0.0356 0.012 Uiso 1 1 calc R
C6 C 0.05445(16) 0.9914(3) 0.1876(3) 0.0071(5) Uani 1 1 d .
C7 C 0.05077(16) 1.1482(3) 0.1935(3) 0.0087(6) Uani 1 1 d .
H7 H 0.0054 1.1992 0.1398 0.010 Uiso 1 1 calc R
C8 C 0.11636(17) 1.2265(3) 0.2812(3) 0.0091(6) Uani 1 1 d .
C9 C 0.18334(17) 1.1449(3) 0.3565(3) 0.0103(6) Uani 1 1 d .
H9 H 0.2280 1.1942 0.4160 0.012 Uiso 1 1 calc R
C10 C 0.18303(16) 0.9903(3) 0.3422(3) 0.0097(6) Uani 1 1 d .
H10 H 0.2283 0.9374 0.3922 0.012 Uiso 1 1 calc R
C11 C -0.22660(16) 0.9154(3) -0.1280(3) 0.0086(5) Uani 1 1 d .
C12 C 0.11677(16) 1.3949(3) 0.3002(3) 0.0090(6) Uani 1 1 d .
N1 N 0.00300(14) 0.7462(3) 0.1085(2) 0.0082(5) Uani 1 1 d .
N2 N 0.12030(14) 0.9143(3) 0.2595(2) 0.0095(5) Uani 1 1 d .
O1 O -0.27729(11) 0.8172(2) -0.1568(2) 0.0117(4) Uani 1 1 d .
O2 O -0.23597(12) 1.0505(2) -0.1571(2) 0.0138(5) Uani 1 1 d .
O3 O 0.08971(11) 1.4754(2) 0.20453(19) 0.0102(4) Uani 1 1 d .
O4 O 0.14245(13) 1.4404(2) 0.4042(2) 0.0147(5) Uani 1 1 d .
O5 O 0.13358(13) 0.7140(2) 0.0753(2) 0.0145(5) 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'
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
O1 Cu1 O3 100.40(9) 8_566 1_545
O1 Cu1 N1 167.41(10) 8_566 .
O3 Cu1 N1 92.14(9) 1_545 .
O1 Cu1 N2 87.26(9) 8_566 .
O3 Cu1 N2 165.87(10) 1_545 .
N1 Cu1 N2 80.24(10) . .
O1 Cu1 O5 87.23(9) 8_566 .
O3 Cu1 O5 97.64(8) 1_545 .
N1 Cu1 O5 92.24(9) . .
N2 Cu1 O5 94.56(9) . .
N1 C1 C2 121.7(3) . .
N1 C1 C6 114.8(2) . .
C2 C1 C6 123.4(3) . .
C1 C2 C3 119.8(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 118.1(3) . .
C4 C3 C11 122.3(3) . .
C2 C3 C11 119.5(3) . .
C3 C4 C5 119.4(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 122.6(3) . .
N1 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
N2 C6 C7 122.2(3) . .
N2 C6 C1 114.4(2) . .
C7 C6 C1 123.4(3) . .
C8 C7 C6 118.7(3) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
C7 C8 C9 118.2(3) . .
C7 C8 C12 122.5(3) . .
C9 C8 C12 119.2(3) . .
C10 C9 C8 119.7(3) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N2 C10 C9 122.5(3) . .
N2 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
O2 C11 O1 127.7(3) . .
O2 C11 C3 118.7(3) . .
O1 C11 C3 113.6(2) . .
O4 C12 O3 126.8(3) . .
O4 C12 C8 118.0(3) . .
O3 C12 C8 115.2(3) . .
C5 N1 C1 118.3(3) . .
C5 N1 Cu1 126.6(2) . .
C1 N1 Cu1 115.10(19) . .
C10 N2 C6 118.6(3) . .
C10 N2 Cu1 126.2(2) . .
C6 N2 Cu1 115.2(2) . .
C11 O1 Cu1 134.30(19) . 8_465
C12 O3 Cu1 118.25(19) . 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.937(2) 8_566
Cu1 O3 1.944(2) 1_545
Cu1 N1 2.013(3) .
Cu1 N2 2.028(3) .
Cu1 O5 2.317(2) .
C1 N1 1.362(4) .
C1 C2 1.384(4) .
C1 C6 1.473(4) .
C2 C3 1.393(4) .
C2 H2 0.9300 .
C3 C4 1.381(4) .
C3 C11 1.527(4) .
C4 C5 1.394(4) .
C4 H4 0.9300 .
C5 N1 1.335(4) .
C5 H5 0.9300 .
C6 N2 1.352(4) .
C6 C7 1.397(4) .
C7 C8 1.392(4) .
C7 H7 0.9300 .
C8 C9 1.393(4) .
C8 C12 1.513(4) .
C9 C10 1.383(4) .
C9 H9 0.9300 .
C10 N2 1.332(4) .
C10 H10 0.9300 .
C11 O2 1.239(4) .
C11 O1 1.272(4) .
C12 O4 1.235(4) .
C12 O3 1.278(4) .
O1 Cu1 1.937(2) 8_465
O3 Cu1 1.944(2) 1_565
