#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/01/1100149.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_1100149
loop_
_publ_author_name
'Carballo, Rosa'
'Covelo, Berta'
'Vazquez-Lopez, Ezequiel M.'
'Garcia-Martinez, Emilia'
_publ_section_title
;
 Unexpected formation and crystal structures of the mixed ligand
 complexes [Cu(OAc)(bipy)2]Cl.4H2O.1/2MeOH and [Co(OH2)2(phen)2](AcO)2.
 6H2O
;
_journal_name_full               'Z. Anorg. Allg. Chem.'
_journal_page_first              244
_journal_page_last               248
_journal_paper_doi               10.1002/zaac.200390039
_journal_volume                  629
_journal_year                    2003
_chemical_formula_sum            'C28 H38 Co N4 O12'
_chemical_formula_weight         681.55
_chemical_name_systematic
;
 Diaqua-bis(1,10-phenanthroline-N,N')cobalt(II) acetate hexahydrate
;
_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
_cell_angle_alpha                108.097(4)
_cell_angle_beta                 94.267(5)
_cell_angle_gamma                110.194(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5560(17)
_cell_length_b                   13.408(3)
_cell_length_c                   14.480(3)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1620.4(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.2258
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9185
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.724
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.724
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0503
_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)+(0.0163P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                2446
_reflns_number_total             6450
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTISCAN' changed to
'multi-scan' 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      P-1
_cod_database_code               1100149
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co 0.77190(7) -0.03302(6) 0.24906(5) 0.03610(18) Uani 1 1 d . . .
N4 N 0.6526(4) -0.0751(3) 0.1011(2) 0.0380(9) Uani 1 1 d . . .
N1 N 0.6917(4) 0.1022(3) 0.3145(2) 0.0395(10) Uani 1 1 d . . .
N2 N 0.5756(4) -0.1186(3) 0.3001(2) 0.0366(9) Uani 1 1 d . . .
N3 N 0.9360(4) 0.0768(3) 0.1966(3) 0.0393(10) Uani 1 1 d . . .
C5 C 0.5606(5) 0.0659(4) 0.3481(3) 0.0356(11) Uani 1 1 d . . .
C20 C 0.5397(7) -0.1138(5) -0.0956(4) 0.0672(17) Uani 1 1 d . . .
H20 H 0.5005 -0.1269 -0.1610 0.081 Uiso 1 1 calc R . .
C6 C 0.4987(5) -0.0518(4) 0.3417(3) 0.0375(12) Uani 1 1 d . . .
C18 C 0.7384(5) -0.0137(4) 0.0509(3) 0.0396(12) Uani 1 1 d . . .
C17 C 0.8896(5) 0.0684(4) 0.1026(4) 0.0408(12) Uani 1 1 d . . .
C23 C 0.9240(7) 0.1199(5) -0.0447(4) 0.0720(18) Uani 1 1 d . . .
H23 H 0.9842 0.1644 -0.0761 0.086 Uiso 1 1 calc R . .
C10 C 0.5218(5) -0.2252(4) 0.2986(3) 0.0493(13) Uani 1 1 d . . .
H10 H 0.5729 -0.2715 0.2714 0.059 Uiso 1 1 calc R . .
C14 C 1.1729(6) 0.2210(4) 0.2035(5) 0.0674(17) Uani 1 1 d . . .
H14 H 1.2698 0.2716 0.2396 0.081 Uiso 1 1 calc R . .
C4 C 0.4861(6) 0.1372(5) 0.3886(3) 0.0490(13) Uani 1 1 d . . .
C16 C 0.9805(6) 0.1352(4) 0.0552(4) 0.0529(14) Uani 1 1 d . . .
C13 C 1.0752(5) 0.1518(4) 0.2453(4) 0.0536(14) Uani 1 1 d . . .
H13 H 1.1083 0.1581 0.3096 0.064 Uiso 1 1 calc R . .
C24 C 0.7849(7) 0.0417(5) -0.0935(4) 0.0720(18) Uani 1 1 d . . .
H24 H 0.7519 0.0330 -0.1586 0.086 Uiso 1 1 calc R . .
C1 C 0.7496(5) 0.2100(4) 0.3205(3) 0.0517(14) Uani 1 1 d . . .
H1 H 0.8391 0.2358 0.2979 0.062 Uiso 1 1 calc R . .
C3 C 0.5492(6) 0.2510(5) 0.3930(4) 0.0649(16) Uani 1 1 d . . .
H3 H 0.5020 0.3008 0.4181 0.078 Uiso 1 1 calc R . .
C9 C 0.3939(5) -0.2713(4) 0.3352(3) 0.0578(15) Uani 1 1 d . . .
H9 H 0.3623 -0.3460 0.3330 0.069 Uiso 1 1 calc R . .
C22 C 0.5170(5) -0.1539(4) 0.0534(3) 0.0520(14) Uani 1 1 d . . .
H22 H 0.4589 -0.1963 0.0871 0.062 Uiso 1 1 calc R . .
C2 C 0.6803(6) 0.2862(4) 0.3599(4) 0.0630(15) Uani 1 1 d . . .
H2 H 0.7244 0.3612 0.3633 0.076 Uiso 1 1 calc R . .
C19 C 0.6841(7) -0.0298(5) -0.0491(4) 0.0554(15) Uani 1 1 d . . .
C7 C 0.3668(5) -0.0933(5) 0.3786(3) 0.0472(13) Uani 1 1 d . . .
C15 C 1.1263(6) 0.2148(5) 0.1089(5) 0.0681(18) Uani 1 1 d . . .
H15 H 1.1899 0.2622 0.0810 0.082 Uiso 1 1 calc R . .
C21 C 0.4553(6) -0.1770(5) -0.0469(4) 0.0622(15) Uani 1 1 d . . .
H21 H 0.3597 -0.2338 -0.0784 0.075 Uiso 1 1 calc R . .
C8 C 0.3154(5) -0.2063(5) 0.3744(4) 0.0618(16) Uani 1 1 d . . .
H8 H 0.2288 -0.2364 0.3981 0.074 Uiso 1 1 calc R . .
C11 C 0.3480(6) 0.0922(5) 0.4234(4) 0.0628(16) Uani 1 1 d . . .
H11 H 0.2967 0.1387 0.4494 0.075 Uiso 1 1 calc R . .
C12 C 0.2938(6) -0.0167(5) 0.4182(4) 0.0672(17) Uani 1 1 d . . .
H12 H 0.2052 -0.0435 0.4413 0.081 Uiso 1 1 calc R . .
O6 O 0.2053(4) 0.4867(3) 0.1311(3) 0.0735(11) Uani 1 1 d . . .
O5 O 0.3179(4) 0.5635(3) 0.0275(2) 0.0740(11) Uani 1 1 d . . .
O2 O 0.8217(3) -0.1763(3) 0.1921(2) 0.0449(8) Uani 1 1 d . . .
O1 O 0.9217(3) 0.0038(3) 0.3781(2) 0.0530(9) Uani 1 1 d . . .
C28 C 0.1331(5) 0.6273(4) 0.0989(4) 0.0709(16) Uani 1 1 d . . .
H28A H 0.1979 0.7045 0.1388 0.106 Uiso 1 1 calc R . .
H28B H 0.0518 0.5998 0.1312 0.106 Uiso 1 1 calc R . .
H28C H 0.0914 0.6243 0.0352 0.106 Uiso 1 1 calc R . .
O4 O 0.8705(4) 0.7069(3) 0.2989(2) 0.0719(11) Uani 1 1 d . . .
O3 O 0.9167(4) 0.8385(3) 0.4441(2) 0.0666(10) Uani 1 1 d . . .
C25 C 0.8827(5) 0.7382(5) 0.3913(4) 0.0467(13) Uani 1 1 d . . .
C27 C 0.2260(5) 0.5526(4) 0.0851(4) 0.0507(14) Uani 1 1 d . . .
C26 C 0.8579(6) 0.6507(4) 0.4366(4) 0.101(2) Uani 1 1 d . . .
H26A H 0.7510 0.6048 0.4231 0.151 Uiso 1 1 calc R . .
H26B H 0.8950 0.6869 0.5070 0.151 Uiso 1 1 calc R . .
H26C H 0.9114 0.6033 0.4091 0.151 Uiso 1 1 calc R . .
O1W O 0.7346(4) 0.4791(3) 0.1765(3) 0.0637(10) Uani 1 1 d . . .
O2W O 0.3672(4) 0.3546(3) 0.9685(3) 0.0656(10) Uani 1 1 d . . .
O3W O 0.4551(4) 0.4764(3) 0.2398(2) 0.0798(12) Uani 1 1 d . . .
O4W O 0.9616(4) 0.4021(3) 0.2231(3) 0.0813(12) Uani 1 1 d . . .
O5W O 0.3886(4) 0.4740(3) 0.4233(3) 0.0903(13) Uani 1 1 d . . .
O6W O 0.0997(4) 0.4950(4) 0.4248(3) 0.1195(18) Uani 1 1 d . . .
H2B H 0.7496 -0.2397 0.1394 0.020(11) Uiso 1 1 d . . .
H1A H 0.9723 0.0642 0.4248 0.07(2) Uiso 1 1 d . . .
H2A H 0.8478 -0.2046 0.2455 0.15(3) Uiso 1 1 d . . .
H1B H 0.9249 -0.0439 0.4064 0.14(3) Uiso 1 1 d . . .
H310 H 0.5330 0.4763 0.2056 0.13(2) Uiso 1 1 d . . .
H320 H 0.3629 0.4455 0.1860 0.13(2) Uiso 1 1 d . . .
H410 H 0.9033 0.4569 0.2177 0.12(2) Uiso 1 1 d . . .
H510 H 0.4083 0.4733 0.3643 0.09(2) Uiso 1 1 d . . .
H420 H 1.0076 0.4066 0.1708 0.11(2) Uiso 1 1 d . . .
H520 H 0.3080 0.4956 0.4187 0.13(3) Uiso 1 1 d . . .
H120 H 0.7230 0.4734 0.1166 0.15(3) Uiso 1 1 d . . .
H610 H 0.0588 0.5249 0.4551 0.49(10) Uiso 1 1 d . . .
H620 H 0.0574 0.4656 0.3594 0.08(2) Uiso 1 1 d . . .
H210 H 0.4657 0.3801 0.9697 0.14(3) Uiso 1 1 d . . .
H220 H 0.3642 0.4159 1.0083 0.15(3) Uiso 1 1 d . . .
H110 H 0.7774 0.5515 0.2155 0.12(3) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O2 Co O1 85.72(13) . . ?
O2 Co N3 97.98(12) . . ?
O1 Co N3 94.15(14) . . ?
O2 Co N2 94.49(13) . . ?
O1 Co N2 93.20(12) . . ?
N3 Co N2 165.95(13) . . ?
O2 Co N4 87.04(13) . . ?
O1 Co N4 168.69(12) . . ?
N3 Co N4 78.27(14) . . ?
N2 Co N4 96.02(13) . . ?
O2 Co N1 171.91(13) . . ?
O1 Co N1 94.91(13) . . ?
N3 Co N1 90.02(13) . . ?
N2 Co N1 77.42(14) . . ?
N4 Co N1 93.48(12) . . ?
C22 N4 C18 118.2(4) . . ?
C22 N4 Co 129.1(3) . . ?
C18 N4 Co 112.5(3) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Co 128.5(3) . . ?
C5 N1 Co 113.3(3) . . ?
C10 N2 C6 116.7(4) . . ?
C10 N2 Co 129.0(3) . . ?
C6 N2 Co 114.3(3) . . ?
C13 N3 C17 118.0(4) . . ?
C13 N3 Co 127.5(3) . . ?
C17 N3 Co 114.4(3) . . ?
N1 C5 C4 122.7(4) . . ?
N1 C5 C6 117.7(4) . . ?
C4 C5 C6 119.5(4) . . ?
C21 C20 C19 121.0(5) . . ?
N2 C6 C7 122.5(4) . . ?
N2 C6 C5 117.1(4) . . ?
C7 C6 C5 120.4(4) . . ?
N4 C18 C19 122.2(5) . . ?
N4 C18 C17 117.5(4) . . ?
C19 C18 C17 120.2(5) . . ?
N3 C17 C16 123.1(5) . . ?
N3 C17 C18 117.2(4) . . ?
C16 C17 C18 119.7(5) . . ?
C24 C23 C16 120.5(5) . . ?
N2 C10 C9 124.0(5) . . ?
C15 C14 C13 120.1(5) . . ?
C5 C4 C3 117.9(5) . . ?
C5 C4 C11 119.3(5) . . ?
C3 C4 C11 122.8(5) . . ?
C17 C16 C15 117.6(5) . . ?
C17 C16 C23 119.7(5) . . ?
C15 C16 C23 122.7(5) . . ?
N3 C13 C14 122.5(5) . . ?
C23 C24 C19 122.9(5) . . ?
N1 C1 C2 122.2(4) . . ?
C2 C3 C4 118.7(5) . . ?
C8 C9 C10 119.5(5) . . ?
N4 C22 C21 123.2(5) . . ?
C3 C2 C1 120.4(5) . . ?
C20 C19 C18 117.0(5) . . ?
C20 C19 C24 126.1(5) . . ?
C18 C19 C24 116.9(5) . . ?
C8 C7 C6 118.1(5) . . ?
C8 C7 C12 124.3(5) . . ?
C6 C7 C12 117.6(5) . . ?
C14 C15 C16 118.6(5) . . ?
C20 C21 C22 118.3(5) . . ?
C9 C8 C7 119.2(5) . . ?
C12 C11 C4 120.2(5) . . ?
C11 C12 C7 122.9(5) . . ?
O3 C25 O4 122.4(5) . . ?
O3 C25 C26 120.0(5) . . ?
O4 C25 C26 117.6(5) . . ?
O6 C27 O5 125.2(5) . . ?
O6 C27 C28 117.8(5) . . ?
O5 C27 C28 117.0(5) . . ?
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
Co O2 2.074(3) . ?
Co O1 2.080(3) . ?
Co N3 2.118(3) . ?
Co N2 2.151(3) . ?
Co N4 2.157(3) . ?
Co N1 2.184(4) . ?
N4 C22 1.319(5) . ?
N4 C18 1.369(5) . ?
N1 C1 1.328(5) . ?
N1 C5 1.364(4) . ?
N2 C10 1.334(5) . ?
N2 C6 1.374(5) . ?
N3 C13 1.332(5) . ?
N3 C17 1.357(5) . ?
C5 C4 1.397(5) . ?
C5 C6 1.450(5) . ?
C20 C21 1.360(6) . ?
C20 C19 1.394(6) . ?
C6 C7 1.410(5) . ?
C18 C19 1.425(5) . ?
C18 C17 1.445(5) . ?
C17 C16 1.401(5) . ?
C23 C24 1.343(6) . ?
C23 C16 1.431(6) . ?
C10 C9 1.391(5) . ?
C14 C15 1.376(6) . ?
C14 C13 1.390(6) . ?
C4 C3 1.412(6) . ?
C4 C11 1.448(6) . ?
C16 C15 1.408(6) . ?
C24 C19 1.447(6) . ?
C1 C2 1.403(6) . ?
C3 C2 1.358(6) . ?
C9 C8 1.361(6) . ?
C22 C21 1.421(6) . ?
C7 C8 1.401(6) . ?
C7 C12 1.434(6) . ?
C11 C12 1.345(6) . ?
O6 C27 1.236(5) . ?
O5 C27 1.259(5) . ?
C28 C27 1.532(6) . ?
O4 C25 1.254(5) . ?
O3 C25 1.233(5) . ?
C25 C26 1.475(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2B O2W 0.945(3) 1.766(4) 2.706(5) 172.5(2) 2_656
O1 H1A O3 0.829(4) 1.907(3) 2.694(5) 157.9(2) 2_766
O2 H2A O4 1.012(3) 1.666(3) 2.639(4) 159.9(2) 1_545
O1 H1B O3 0.868(3) 1.802(3) 2.661(4) 170.1(3) 1_545
O3W H310 O1W 0.924(3) 1.992(3) 2.879(4) 160.2(2) .
O3W H320 O6 1.001(3) 1.969(3) 2.829(4) 142.5(2) .
O4W H410 O1W 1.080(3) 1.829(3) 2.826(4) 151.7(2) .
O5W H510 O3W 0.886(3) 1.898(3) 2.784(5) 178.3(3) .
O4W H420 O6 0.911(4) 2.048(3) 2.839(5) 144.4(2) 1_655
O5W H520 O6W 0.917(4) 1.996(4) 2.872(5) 159.1(3) .
O1W H120 O5 0.842(4) 1.963(3) 2.800(5) 171.8(3) 2_665
O6W H610 O6W 0.728(5) 2.407(4) 3.001(9) 140.0(2) 2_566
O6W H620 O4W 0.904(4) 1.900(3) 2.803(5) 178.0(3) 1_455
O2W H210 O5 0.880(4) 1.933(3) 2.813(5) 179.8(2) 2_666
O2W H220 O5 0.856(4) 2.114(3) 2.878(5) 148.2(2) 1_556
O2W H220 O6 0.856(4) 2.592(3) 3.305(5) 141.4(3) 1_556
C23 H23 O2 0.93 2.59 3.395(6) 145.2 2_755
O1W H110 O4 0.882(4) 1.894(3) 2.776(5) 179.6(2) .
