#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/58/2015822.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_2015822
loop_
_publ_author_name
'Li, Zhi-Gang'
'Wang, Guan-Hua'
'Niu, Jia-Jia'
'Xu, Jing-Wei'
'Hu, Ning-Hai'
_publ_section_title
;
 Tetraaqua(1,10-phenanthroline-κ²N,N')cobalt(II)
 dinitrate: a hydrogen-bonded supramolecular network
;
_journal_coeditor_code           AV3059
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m94
_journal_page_last               m96
_journal_paper_doi               10.1107/S0108270107002314
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C12 H8 N2) (H2 O)4] (N O3)2'
_chemical_formula_moiety         'C12 H16 Co N2 O4 2+, 2(N O3 -)'
_chemical_formula_sum            'C12 H16 Co N4 O10'
_chemical_formula_weight         435.22
_chemical_name_systematic
;
Tetraaqua(1,10-phenanthroline-κ²N,N')cobalt(II) dinitrate:
;
_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                 102.165(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9136(16)
_cell_length_b                   10.4852(12)
_cell_length_c                   12.3991(14)
_cell_measurement_reflns_used    2877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.45
_cell_volume                     1768.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4991
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.8871
_exptl_absorpt_correction_T_min  0.7458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1752
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0289
_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)+(0.0413P)²+0.9246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                1618
_reflns_number_total             1752
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            av3059.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015822
_cod_database_fobs_code          2015822
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_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
Co Co 0.5000 0.27515(3) 0.2500 0.03887(13) Uani d S 1
N N1 0.44785(11) 0.43326(13) 0.14626(11) 0.0395(3) Uani d . 1
N N2 0.17761(12) 0.45284(15) 0.12111(14) 0.0503(4) Uani d . 1
O O1 0.35265(10) 0.25288(14) 0.26938(13) 0.0538(4) Uani d D 1
H H1A 0.3061(16) 0.291(2) 0.228(2) 0.081 Uiso d D 1
H H1B 0.3319(18) 0.1785(15) 0.270(2) 0.081 Uiso d D 1
O O2 0.52925(12) 0.14077(16) 0.37456(14) 0.0688(5) Uani d D 1
H H2A 0.4836(15) 0.105(3) 0.396(2) 0.103 Uiso d D 1
H H2B 0.5809(13) 0.123(3) 0.414(2) 0.103 Uiso d D 1
O O3 0.19687(12) 0.34428(14) 0.09400(16) 0.0748(5) Uani d . 1
O O4 0.21561(14) 0.49567(17) 0.21250(13) 0.0770(5) Uani d . 1
O O5 0.12028(12) 0.52086(16) 0.05359(13) 0.0701(4) Uani d . 1
C C1 0.39318(14) 0.43170(19) 0.04427(15) 0.0476(4) Uani d . 1
H H1 0.3777 0.3533 0.0098 0.057 Uiso calc R 1
C C2 0.35809(16) 0.5425(2) -0.01330(17) 0.0576(5) Uani d . 1
H H2 0.3192 0.5375 -0.0841 0.069 Uiso calc R 1
C C3 0.38140(16) 0.6581(2) 0.03535(17) 0.0590(5) Uani d . 1
H H3 0.3586 0.7325 -0.0023 0.071 Uiso calc R 1
C C4 0.43995(15) 0.66483(17) 0.14252(16) 0.0493(4) Uani d . 1
C C5 0.47112(19) 0.78144(18) 0.1990(2) 0.0644(6) Uani d . 1
H H5 0.4512 0.8587 0.1647 0.077 Uiso calc R 1
C C6 0.47060(12) 0.54846(16) 0.19459(14) 0.0394(4) Uani 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
O2 Co O2 . 2_655 94.04(11)
O2 Co O1 . . 83.30(6)
O2 Co O1 2_655 . 88.10(7)
O2 Co O1 . 2_655 88.10(7)
O2 Co O1 2_655 2_655 83.31(6)
O1 Co O1 . 2_655 167.39(8)
O2 Co N1 . . 166.02(7)
O2 Co N1 2_655 . 95.22(6)
O1 Co N1 . . 86.56(5)
O1 Co N1 2_655 . 103.36(6)
O2 Co N1 . 2_655 95.22(6)
O2 Co N1 2_655 2_655 166.02(7)
O1 Co N1 . 2_655 103.36(6)
O1 Co N1 2_655 2_655 86.55(5)
N1 Co N1 . 2_655 77.77(8)
C1 N1 C6 . . 117.66(15)
C1 N1 Co . . 128.15(12)
C6 N1 Co . . 114.11(11)
O4 N2 O3 . . 120.84(18)
O4 N2 O5 . . 119.88(17)
O3 N2 O5 . . 119.26(17)
Co O1 H1A . . 121.2(18)
Co O1 H1B . . 116.7(17)
H1A O1 H1B . . 103(2)
Co O2 H2A . . 120(2)
Co O2 H2B . . 129(2)
H2A O2 H2B . . 110(2)
N1 C1 C2 . . 122.90(18)
N1 C1 H1 . . 118.5
C2 C1 H1 . . 118.5
C3 C2 C1 . . 119.26(18)
C3 C2 H2 . . 120.4
C1 C2 H2 . . 120.4
C2 C3 C4 . . 119.97(18)
C2 C3 H3 . . 120.0
C4 C3 H3 . . 120.0
C6 C4 C3 . . 116.75(18)
C6 C4 C5 . . 119.11(18)
C3 C4 C5 . . 124.12(18)
C5 C5 C4 2_655 . 121.24(12)
C5 C5 H5 2_655 . 119.4
C4 C5 H5 . . 119.4
N1 C6 C4 . . 123.44(15)
N1 C6 C6 . 2_655 116.96(9)
C4 C6 C6 . 2_655 119.60(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co O2 . 2.0667(14)
Co O2 2_655 2.0668(14)
Co O1 . 2.1268(15)
Co O1 2_655 2.1268(15)
Co N1 . 2.1298(14)
Co N1 2_655 2.1298(14)
N1 C1 . 1.331(2)
N1 C6 . 1.356(2)
N2 O4 . 1.230(2)
N2 O3 . 1.232(2)
N2 O5 . 1.251(2)
O1 H1A . 0.839(16)
O1 H1B . 0.832(16)
O2 H2A . 0.828(16)
O2 H2B . 0.804(16)
C1 C2 . 1.397(3)
C1 H1 . 0.9300
C2 C3 . 1.362(3)
C2 H2 . 0.9300
C3 C4 . 1.406(3)
C3 H3 . 0.9300
C4 C6 . 1.404(2)
C4 C5 . 1.430(3)
C5 C5 2_655 1.348(5)
C5 H5 . 0.9300
C6 C6 2_655 1.444(3)
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
_geom_hbond_publ_flag
O1 H1A O3 . 0.84(2) 2.08(2) 2.891(2) 163(3) y
O1 H1B O4 4_545 0.83(2) 2.05(2) 2.884(2) 175(2) y
O2 H2A O5 4_545 0.83(2) 1.91(2) 2.736(2) 179(3) y
O2 H2B O5 8_556 0.80(2) 2.27(3) 2.867(2) 132(2) y
