#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010052.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_7010052
loop_
_publ_author_name
'Tao, Jun'
'Tong, Ming-Liang'
'Chen, Xiao-Ming'
_publ_section_title
;
 Hydrothermal synthesis and crystal structures of three-dimensional
 co-ordination frameworks constructed with mixed terephthalate (tp) and
 4,4'-bipyridine (4,4'-bipy) ligands: [M(tp)(4,4'-bipy)]
 (M = CoII, CdII or ZnII)
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3669
_journal_paper_doi               10.1039/b005438k
_journal_year                    2000
_chemical_formula_sum            'C18 H12 Co N2 O4'
_chemical_formula_weight         379.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 119.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.623(3)
_cell_length_b                   10.299(2)
_cell_length_c                   11.368(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1698.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT+ (Bruker,1999)'
_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 0.499
_diffrn_measured_fraction_theta_max 0.499
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5166
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_correction_T_min  0.8687
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0596P)²+0.4702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                1695
_reflns_number_total             1968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005438k.txt
_cod_data_source_block           complex1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.4702P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+0.4702P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1698.4(5)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7010052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.86449(2) 0.5000 0.84461(3) 0.02323(14) Uani 1 d S . .
O1 O 0.93886(10) 0.33589(14) 0.89647(14) 0.0361(4) Uani 1 d . . .
O2 O 0.73457(10) 0.60580(16) 0.73792(16) 0.0441(4) Uani 1 d . . .
N1 N 0.85075(17) 0.5000 1.0225(2) 0.0333(5) Uani 1 d S . .
N2 N 0.86759(18) 0.5000 1.6575(2) 0.0333(5) Uani 1 d S . .
C1 C 0.84692(17) 0.6102(2) 1.0811(2) 0.0430(6) Uani 1 d . . .
H1 H 0.8495 0.6906 1.0359 0.080 Uiso 1 d R . .
C2 C 0.84549(18) 0.6149(2) 1.2012(2) 0.0452(6) Uani 1 d . . .
H2 H 0.8344 0.7002 1.2229 0.080 Uiso 1 d R . .
C3 C 0.8468(2) 0.5000 1.2657(3) 0.0343(7) Uani 1 d S . .
C4 C 0.8519(2) 0.5000 1.4003(3) 0.0360(7) Uani 1 d S . .
C5 C 0.8539(3) 0.6115(3) 1.4658(3) 0.0891(13) Uani 1 d . . .
H5 H 0.8393 0.6859 1.4195 0.080 Uiso 1 d R . .
C6 C 0.8627(3) 0.6075(3) 1.5927(3) 0.0824(12) Uani 1 d . . .
H6 H 0.8885 0.6876 1.6551 0.080 Uiso 1 d R . .
C7 C 1.0000 0.2806(3) 1.0000 0.0284(6) Uani 1 d S . .
C8 C 1.0000 0.1352(3) 1.0000 0.0305(6) Uani 1 d S . .
C9 C 0.92660(15) 0.0671(2) 0.8994(2) 0.0432(6) Uani 1 d . . .
H9 H 0.8764 0.1131 0.8368 0.080 Uiso 1 d R . .
C10 C 0.6933(2) 0.5000 0.6979(3) 0.0338(6) Uani 1 d S . .
C11 C 0.5925(2) 0.5000 0.5960(3) 0.0380(7) Uani 1 d S . .
C12 C 0.5637(3) 0.4433(6) 0.4719(5) 0.0572(15) Uani 0.50 d P . .
H12 H 0.6096 0.3879 0.4571 0.080 Uiso 0.50 d PR . .
C13 C 0.5293(3) 0.5561(5) 0.6245(5) 0.0569(15) Uani 0.50 d P . .
H13 H 0.5467 0.5848 0.7144 0.080 Uiso 0.50 d PR . .
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'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O1 Co1 O1 114.89(9) 6_565 . ?
O1 Co1 N1 93.27(6) 6_565 . ?
O1 Co1 N1 93.27(6) . . ?
O1 Co1 N2 88.95(6) 6_565 1_554 ?
O1 Co1 N2 88.95(6) . 1_554 ?
N1 Co1 N2 175.86(9) . 1_554 ?
O1 Co1 O2 152.23(6) 6_565 6_565 ?
O1 Co1 O2 92.48(6) . 6_565 ?
N1 Co1 O2 89.53(8) . 6_565 ?
N2 Co1 O2 86.88(8) 1_554 6_565 ?
O1 Co1 O2 92.48(6) 6_565 . ?
O1 Co1 O2 152.23(6) . . ?
N1 Co1 O2 89.53(8) . . ?
N2 Co1 O2 86.88(8) 1_554 . ?
O2 Co1 O2 59.90(9) 6_565 . ?
O1 Co1 C10 122.27(4) 6_565 . ?
O1 Co1 C10 122.27(5) . . ?
N1 Co1 C10 91.05(10) . . ?
N2 Co1 C10 84.81(10) 1_554 . ?
O2 Co1 C10 29.99(4) 6_565 . ?
O2 Co1 C10 29.99(4) . . ?
C7 O1 Co1 139.37(14) . . ?
C10 O2 Co1 89.18(15) . . ?
C1 N1 C1 116.7(3) . 6_565 ?
C1 N1 Co1 121.66(13) . . ?
C1 N1 Co1 121.66(13) 6_565 . ?
C6 N2 C6 115.3(3) 6_565 . ?
C6 N2 Co1 122.06(15) 6_565 1_556 ?
C6 N2 Co1 122.06(15) . 1_556 ?
N1 C1 C2 123.6(2) . . ?
C1 C2 C3 119.4(2) . . ?
C2 C3 C2 117.1(3) 6_565 . ?
C2 C3 C4 121.42(13) 6_565 . ?
C2 C3 C4 121.42(13) . . ?
C5 C4 C5 115.2(3) . 6_565 ?
C5 C4 C3 122.42(15) . . ?
C5 C4 C3 122.42(15) 6_565 . ?
C4 C5 C6 120.7(3) . . ?
N2 C6 C5 124.0(3) . . ?
O1 C7 O1 126.0(3) 2_757 . ?
O1 C7 C8 116.98(13) 2_757 . ?
O1 C7 C8 116.98(13) . . ?
C9 C8 C9 119.3(3) . 2_757 ?
C9 C8 C7 120.34(14) . . ?
C9 C8 C7 120.34(14) 2_757 . ?
C9 C9 C8 120.34(14) 6 . ?
O2 C10 O2 121.4(3) . 6_565 ?
O2 C10 C11 119.27(14) . . ?
O2 C10 C11 119.27(14) 6_565 . ?
O2 C10 Co1 60.83(14) . . ?
O2 C10 Co1 60.83(14) 6_565 . ?
C11 C10 Co1 173.3(2) . . ?
C13 C11 C13 49.9(5) 6_565 . ?
C13 C11 C12 98.1(4) 6_565 . ?
C13 C11 C12 119.9(4) . . ?
C13 C11 C12 119.9(4) 6_565 6_565 ?
C13 C11 C12 98.1(4) . 6_565 ?
C12 C11 C12 50.1(5) . 6_565 ?
C13 C11 C10 120.9(3) 6_565 . ?
C13 C11 C10 120.9(3) . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 C10 119.2(3) 6_565 . ?
C12 C12 C11 64.9(3) 6_565 . ?
C12 C12 C13 89.8(3) 6_565 5_666 ?
C11 C12 C13 120.1(4) . 5_666 ?
C12 C12 C13 50.2(2) 6_565 2_656 ?
C11 C12 C13 96.6(3) . 2_656 ?
C13 C12 C13 39.6(4) 5_666 2_656 ?
C13 C13 C11 65.1(2) 6_565 . ?
C13 C13 C12 90.2(3) 6_565 5_666 ?
C11 C13 C12 120.1(4) . 5_666 ?
C13 C13 C12 50.2(2) 6_565 2_656 ?
C11 C13 C12 96.5(4) . 2_656 ?
C12 C13 C12 40.1(4) 5_666 2_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0053(15) 6_565 ?
Co1 O1 2.0053(14) . ?
Co1 N1 2.143(2) . ?
Co1 N2 2.153(2) 1_554 ?
Co1 O2 2.1827(17) 6_565 ?
Co1 O2 2.1827(16) . ?
Co1 C10 2.499(3) . ?
O1 C7 1.2545(19) . ?
O2 C10 1.249(2) . ?
N1 C1 1.334(3) . ?
N1 C1 1.334(3) 6_565 ?
N2 C6 1.310(3) 6_565 ?
N2 C6 1.310(3) . ?
N2 Co1 2.153(2) 1_556 ?
C1 C2 1.378(3) . ?
C2 C3 1.387(3) . ?
C3 C2 1.387(3) 6_565 ?
C3 C4 1.490(4) . ?
C4 C5 1.360(3) . ?
C4 C5 1.360(3) 6_565 ?
C5 C6 1.377(4) . ?
C7 O1 1.2545(19) 2_757 ?
C7 C8 1.498(4) . ?
C8 C9 1.387(3) . ?
C8 C9 1.387(3) 2_757 ?
C9 C9 1.382(4) 6 ?
C10 O2 1.249(2) 6_565 ?
C10 C11 1.501(4) . ?
C11 C13 1.369(6) 6_565 ?
C11 C13 1.369(6) . ?
C11 C12 1.378(6) . ?
C11 C12 1.378(6) 6_565 ?
C12 C12 1.167(12) 6_565 ?
C12 C13 1.392(6) 5_666 ?
C12 C13 1.813(7) 2_656 ?
C13 C13 1.155(11) 6_565 ?
C13 C12 1.392(6) 5_666 ?
C13 C12 1.813(7) 2_656 ?
