#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/55/2225526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225526
loop_
_publ_author_name
'Shi, Zi-Fa'
'Gao, Zhu-Qing'
'Gu, Jin-Zhong'
_publ_section_title
;
 Triaqua(1,10-phenanthroline-2,9-dicarboxylato)cobalt(II) dihydrate
;
_journal_coeditor_code           HG2639
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m372
_journal_page_last               m373
_journal_paper_doi               10.1107/S1600536810007567
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co (C14 H6 N2 O4) (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C14 H12 Co N2 O7, 2(H2 O)'
_chemical_formula_sum            'C14 H16 Co N2 O9'
_chemical_formula_weight         415.22
_chemical_name_systematic
;
Triaqua(1,10-phenanthroline-2,9-dicarboxylato)cobalt(II) dihydrate
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   7.4093(5)
_cell_length_b                   18.9267(17)
_cell_length_c                   46.609(4)
_cell_measurement_reflns_used    2624
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.15
_cell_measurement_theta_min      2.98
_cell_volume                     6536.1(9)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            9724
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.459
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0350
_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)+(0.0494P)²+16.2882P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                1520
_reflns_number_total             1877
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg2639.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2225526
_cod_database_fobs_code          2225526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.8750 0.8750 0.575281(8) 0.02703(15) Uani d S 1 . .
C C1 0.5006(3) 0.79758(12) 0.56914(5) 0.0303(5) Uani d . 1 . .
C C2 0.5619(3) 0.81188(11) 0.53888(5) 0.0286(5) Uani d . 1 . .
C C3 0.4668(3) 0.79146(13) 0.51428(5) 0.0369(5) Uani d . 1 . .
H H3 0.3573 0.7678 0.5160 0.044 Uiso calc R 1 . .
C C4 0.5356(4) 0.80639(13) 0.48763(5) 0.0403(6) Uani d . 1 . .
H H4 0.4723 0.7936 0.4712 0.048 Uiso calc R 1 . .
C C5 0.7025(3) 0.84111(12) 0.48536(5) 0.0336(5) Uani d . 1 . .
C C6 0.7884(3) 0.85853(11) 0.51113(4) 0.0283(5) Uani d . 1 . .
C C7 0.7938(4) 0.85890(13) 0.45911(5) 0.0426(6) Uani d . 1 . .
H H7 0.7394 0.8479 0.4417 0.051 Uiso calc R 1 . .
H H3A 0.953(3) 0.8937(8) 0.6302(4) 0.063(10) Uiso d . 1 . .
H H5A 0.8692 0.7242 0.6386 0.075 Uiso d RD 1 . .
H H5B 0.8592 0.6518 0.6227 0.075 Uiso d PRD 0.50 . .
H H5B' 0.7138 0.7061 0.6221 0.075 Uiso d PR 0.50 . .
H H4A 1.088(5) 0.7728(17) 0.5770(7) 0.049(10) Uiso d . 1 . .
H H4B 0.955(5) 0.7546(18) 0.5909(8) 0.060(11) Uiso d . 1 . .
N N6 0.7184(2) 0.84503(10) 0.53724(4) 0.0274(4) Uani d . 1 . .
O O1 0.6029(2) 0.82142(9) 0.58824(4) 0.0380(4) Uani d . 1 . .
O O2 0.3589(2) 0.76361(11) 0.57280(4) 0.0446(5) Uani d . 1 . .
O O3 0.8750 0.8750 0.61974(5) 0.0459(7) Uani d S 1 . .
O O4 0.9892(3) 0.77204(10) 0.57658(4) 0.0359(4) Uani d . 1 . .
O O5 0.8336(4) 0.69890(11) 0.62306(5) 0.0670(7) Uani d D 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Co1 O4 . . 88.37(5) ?
O3 Co1 O4 . 2_665 88.37(5) ?
O4 Co1 O4 . 2_665 176.75(11) ?
O3 Co1 N6 . 2_665 143.92(5) ?
O4 Co1 N6 . 2_665 92.83(8) ?
O4 Co1 N6 2_665 2_665 89.80(7) ?
O3 Co1 N6 . . 143.92(5) ?
O4 Co1 N6 . . 89.80(7) ?
O4 Co1 N6 2_665 . 92.83(8) ?
N6 Co1 N6 2_665 . 72.16(10) ?
O3 Co1 O1 . . 75.02(4) ?
O4 Co1 O1 . . 86.46(8) ?
O4 Co1 O1 2_665 . 92.69(7) ?
N6 Co1 O1 2_665 . 141.06(6) ?
N6 Co1 O1 . . 68.91(6) ?
O3 Co1 O1 . 2_665 75.02(4) ?
O4 Co1 O1 . 2_665 92.69(7) ?
O4 Co1 O1 2_665 2_665 86.46(8) ?
N6 Co1 O1 2_665 2_665 68.91(6) ?
N6 Co1 O1 . 2_665 141.06(6) ?
O1 Co1 O1 . 2_665 150.03(8) ?
O2 C1 O1 . . 126.8(2) ?
O2 C1 C2 . . 118.4(2) ?
O1 C1 C2 . . 114.7(2) ?
N6 C2 C3 . . 121.7(2) ?
N6 C2 C1 . . 113.83(18) ?
C3 C2 C1 . . 124.5(2) ?
C4 C3 C2 . . 119.8(2) ?
C4 C3 H3 . . 120.1 ?
C2 C3 H3 . . 120.1 ?
C3 C4 C5 . . 119.5(2) ?
C3 C4 H4 . . 120.3 ?
C5 C4 H4 . . 120.3 ?
C6 C5 C4 . . 116.5(2) ?
C6 C5 C7 . . 117.5(2) ?
C4 C5 C7 . . 126.0(2) ?
N6 C6 C5 . . 123.7(2) ?
N6 C6 C6 . 2_665 115.43(12) ?
C5 C6 C6 . 2_665 120.83(14) ?
C7 C7 C5 2_665 . 121.69(15) ?
C7 C7 H7 2_665 . 119.2 ?
C5 C7 H7 . . 119.2 ?
C2 N6 C6 . . 118.72(18) ?
C2 N6 Co1 . . 122.73(14) ?
C6 N6 Co1 . . 118.50(15) ?
C1 O1 Co1 . . 119.62(15) ?
Co1 O3 H3A . . 125.6(15) ?
Co1 O4 H4A . . 112(3) ?
Co1 O4 H4B . . 106(2) ?
H4A O4 H4B . . 108(3) ?
H5A O5 H5B . . 118.1 ?
H5A O5 H5B' . . 104.2 ?
H5B O5 H5B' . . 110.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 O3 . 2.072(2) ?
Co1 O4 . 2.1254(19) ?
Co1 O4 2_665 2.1254(19) ?
Co1 N6 2_665 2.1936(18) ?
Co1 N6 . 2.1936(18) ?
Co1 O1 . 2.3364(16) ?
Co1 O1 2_665 2.3364(16) ?
C1 O2 . 1.243(3) ?
C1 O1 . 1.253(3) ?
C1 C2 . 1.506(3) ?
C2 N6 . 1.320(3) ?
C2 C3 . 1.400(3) ?
C3 C4 . 1.372(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.404(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.399(3) ?
C5 C7 . 1.438(3) ?
C6 N6 . 1.348(3) ?
C6 C6 2_665 1.426(5) ?
C7 C7 2_665 1.349(6) ?
C7 H7 . 0.9300 ?
O3 H3A . 0.837(17) ?
O4 H4A . 0.74(4) ?
O4 H4B . 0.79(4) ?
O5 H5A . 0.9066 ?
O5 H5B . 0.9119 ?
O5 H5B' . 0.8988 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3A O1 12_565 0.837(17) 1.957(16) 2.778(2) 167(2)
O5 H5A O2 11 0.91 1.95 2.837(3) 163.8
O5 H5B O5 8 0.91 1.93 2.803(4) 161.0
O5 H5B' O5 11 0.90 2.22 3.096(6) 165.0
O4 H4A O2 1_655 0.74(4) 2.02(4) 2.750(3) 171(4)
O4 H4B O5 . 0.79(4) 2.04(4) 2.818(3) 169(3)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 C1 C2 N6 . . . . -176.6(2) ?
O1 C1 C2 N6 . . . . 2.6(3) ?
O2 C1 C2 C3 . . . . 2.2(3) ?
O1 C1 C2 C3 . . . . -178.6(2) ?
N6 C2 C3 C4 . . . . -0.5(4) ?
C1 C2 C3 C4 . . . . -179.2(2) ?
C2 C3 C4 C5 . . . . 1.0(4) ?
C3 C4 C5 C6 . . . . -0.1(3) ?
C3 C4 C5 C7 . . . . 178.5(2) ?
C4 C5 C6 N6 . . . . -1.3(3) ?
C7 C5 C6 N6 . . . . 179.9(2) ?
C4 C5 C6 C6 . . . 2_665 177.6(2) ?
C7 C5 C6 C6 . . . 2_665 -1.2(4) ?
C6 C5 C7 C7 . . . 2_665 0.1(4) ?
C4 C5 C7 C7 . . . 2_665 -178.6(3) ?
C3 C2 N6 C6 . . . . -0.9(3) ?
C1 C2 N6 C6 . . . . 178.00(18) ?
C3 C2 N6 Co1 . . . . -178.11(16) ?
C1 C2 N6 Co1 . . . . 0.7(3) ?
C5 C6 N6 C2 . . . . 1.8(3) ?
C6 C6 N6 C2 2_665 . . . -177.2(2) ?
C5 C6 N6 Co1 . . . . 179.17(16) ?
C6 C6 N6 Co1 2_665 . . . 0.2(3) ?
O3 Co1 N6 C2 . . . . -2.8(2) ?
O4 Co1 N6 C2 . . . . 84.14(17) ?
O4 Co1 N6 C2 2_665 . . . -93.94(17) ?
N6 Co1 N6 C2 2_665 . . . 177.2(2) ?
O1 Co1 N6 C2 . . . . -2.14(16) ?
O1 Co1 N6 C2 2_665 . . . 178.19(14) ?
O3 Co1 N6 C6 . . . . 179.93(11) ?
O4 Co1 N6 C6 . . . . -93.11(16) ?
O4 Co1 N6 C6 2_665 . . . 88.81(16) ?
N6 Co1 N6 C6 2_665 . . . -0.07(11) ?
O1 Co1 N6 C6 . . . . -179.40(17) ?
O1 Co1 N6 C6 2_665 . . . 0.9(2) ?
O2 C1 O1 Co1 . . . . 174.59(19) ?
C2 C1 O1 Co1 . . . . -4.5(3) ?
O3 Co1 O1 C1 . . . . -176.70(18) ?
O4 Co1 O1 C1 . . . . -87.44(18) ?
O4 Co1 O1 C1 2_665 . . . 95.71(18) ?
N6 Co1 O1 C1 2_665 . . . 2.7(2) ?
N6 Co1 O1 C1 . . . . 3.71(16) ?
O1 Co1 O1 C1 2_665 . . . -176.70(18) ?
