#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:34:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179586 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/51/4505172.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_4505172
loop_
_publ_author_name
'Zhou, Zhao-Hui'
'Yang, Jin-Mei'
'Wan, Hui-Lin'
_publ_section_title
;
 Diamine Substitution Reactions of Tetrahydrate Succinato Nickel, Cobalt,
 and Zinc Coordination Polymers
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1825
_journal_paper_doi               10.1021/cg050150r
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C16 H14 Co N2 O5'
_chemical_formula_weight         373.22
_chemical_name_common            'phenanthroline succinato cobalt'
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.6240(10)
_cell_angle_beta                 106.7870(10)
_cell_angle_gamma                100.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   7.5222(6)
_cell_length_b                   10.3016(8)
_cell_length_c                   10.5214(8)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.05
_cell_volume                     752.20(10)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SMART (Bruker, 1998)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Smart Apex Bruker CCD'
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8721
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.9397
_exptl_absorpt_correction_T_min  0.6787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SDABS (Sheldrick, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                2737
_reflns_number_total             3455
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050150rsi20050413_123607.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4505172
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
Co1 Co 0.78474(6) 0.30828(4) 0.78768(4) 0.02661(14) Uani 1 1 d .
N1 N 0.6143(3) 0.1076(2) 0.7184(2) 0.0298(6) Uani 1 1 d .
N2 N 0.9862(3) 0.1903(3) 0.8609(2) 0.0316(6) Uani 1 1 d .
O1 O 0.5711(3) 0.3829(2) 0.6762(2) 0.0361(5) Uani 1 1 d .
O2 O 0.4484(4) 0.4474(3) 0.8355(2) 0.0650(9) Uani 1 1 d .
O3 O -0.0652(3) 0.3397(2) 0.6393(2) 0.0315(5) Uani 1 1 d .
O4 O -0.0028(3) 0.4909(2) 0.8231(2) 0.0314(5) Uani 1 1 d .
O1W O 0.7204(4) 0.3396(2) 0.9677(2) 0.0346(5) Uani 1 1 d .
C1 C 0.4493(4) 0.4309(3) 0.7174(3) 0.0300(7) Uani 1 1 d .
C2 C 0.2931(4) 0.4669(3) 0.6098(3) 0.0292(7) Uani 1 1 d .
H2A H 0.2123 0.3849 0.5483 0.035 Uiso 1 1 calc R
H2B H 0.3511 0.5222 0.5580 0.035 Uiso 1 1 calc R
C3 C 0.1699(4) 0.5425(3) 0.6691(3) 0.0274(6) Uani 1 1 d .
H3A H 0.2520 0.6111 0.7466 0.033 Uiso 1 1 calc R
H3B H 0.1022 0.5876 0.6019 0.033 Uiso 1 1 calc R
C4 C 0.0266(4) 0.4513(3) 0.7128(3) 0.0263(6) Uani 1 1 d .
C5 C 0.4278(5) 0.0682(4) 0.6503(3) 0.0409(8) Uani 1 1 d .
H5A H 0.3568 0.1333 0.6395 0.049 Uiso 1 1 calc R
C6 C 0.3356(5) -0.0648(4) 0.5951(3) 0.0470(9) Uani 1 1 d .
H6A H 0.2052 -0.0880 0.5485 0.056 Uiso 1 1 calc R
C7 C 0.4362(6) -0.1621(4) 0.6090(3) 0.0493(10) Uani 1 1 d .
H7A H 0.3757 -0.2516 0.5694 0.059 Uiso 1 1 calc R
C8 C 0.6327(5) -0.1265(3) 0.6838(3) 0.0397(8) Uani 1 1 d .
C9 C 0.7494(6) -0.2208(4) 0.7089(4) 0.0528(10) Uani 1 1 d .
H9A H 0.6954 -0.3121 0.6745 0.063 Uiso 1 1 calc R
C10 C 0.9367(6) -0.1800(4) 0.7815(4) 0.0540(10) Uani 1 1 d .
H10A H 1.0094 -0.2438 0.7967 0.065 Uiso 1 1 calc R
C11 C 1.0257(5) -0.0401(4) 0.8357(3) 0.0409(8) Uani 1 1 d .
C12 C 1.2189(5) 0.0094(4) 0.9129(4) 0.0513(10) Uani 1 1 d .
H12A H 1.2977 -0.0501 0.9317 0.062 Uiso 1 1 calc R
C13 C 1.2916(5) 0.1440(4) 0.9604(4) 0.0524(10) Uani 1 1 d .
H13A H 1.4200 0.1770 1.0109 0.063 Uiso 1 1 calc R
C14 C 1.1709(5) 0.2319(4) 0.9323(3) 0.0427(8) Uani 1 1 d .
H14A H 1.2219 0.3238 0.9649 0.051 Uiso 1 1 calc R
C15 C 0.9150(4) 0.0558(3) 0.8133(3) 0.0314(7) Uani 1 1 d .
C16 C 0.7151(4) 0.0113(3) 0.7375(3) 0.0320(7) Uani 1 1 d .
H1W1 H 0.808(5) 0.387(3) 1.032(3) 0.038(10) Uiso 1 1 d .
H2W1 H 0.642(6) 0.390(4) 0.944(4) 0.079(15) 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
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
O1 Co1 O1W 96.23(9) . .
O1 Co1 N1 91.62(9) . .
O1W Co1 N1 94.96(9) . .
O1 Co1 O4 93.41(8) . 1_655
O1W Co1 O4 98.99(9) . 1_655
N1 Co1 O4 164.56(9) . 1_655
O1 Co1 N2 165.64(9) . .
O1W Co1 N2 93.98(10) . .
N1 Co1 N2 77.44(10) . .
O4 Co1 N2 94.93(9) 1_655 .
O1 Co1 O3 89.11(8) . 1_655
O1W Co1 O3 159.20(9) . 1_655
N1 Co1 O3 105.00(8) . 1_655
O4 Co1 O3 60.54(7) 1_655 1_655
N2 Co1 O3 84.86(9) . 1_655
O1 Co1 C4 91.45(9) . 1_655
O1W Co1 C4 129.49(10) . 1_655
N1 Co1 C4 134.74(9) . 1_655
O4 Co1 C4 30.59(8) 1_655 1_655
N2 Co1 C4 89.81(9) . 1_655
O3 Co1 C4 29.95(8) 1_655 1_655
C5 N1 C16 118.0(3) . .
C5 N1 Co1 127.7(2) . .
C16 N1 Co1 114.09(19) . .
C14 N2 C15 117.5(3) . .
C14 N2 Co1 128.8(2) . .
C15 N2 Co1 113.2(2) . .
C1 O1 Co1 126.6(2) . .
C4 O3 Co1 88.53(17) . 1_455
C4 O4 Co1 90.36(17) . 1_455
O2 C1 O1 124.9(3) . .
O2 C1 C2 119.2(3) . .
O1 C1 C2 115.8(3) . .
C1 C2 C3 112.9(2) . .
C4 C3 C2 112.8(2) . .
O3 C4 O4 120.6(3) . .
O3 C4 C3 120.1(3) . .
O4 C4 C3 119.3(3) . .
O3 C4 Co1 61.52(16) . 1_455
O4 C4 Co1 59.05(15) . 1_455
C3 C4 Co1 177.7(2) . 1_455
N1 C5 C6 122.9(3) . .
C7 C6 C5 119.8(3) . .
C6 C7 C8 119.7(3) . .
C16 C8 C7 116.8(3) . .
C16 C8 C9 119.0(3) . .
C7 C8 C9 124.2(3) . .
C10 C9 C8 121.2(3) . .
C9 C10 C11 121.1(3) . .
C12 C11 C15 116.5(3) . .
C12 C11 C10 124.2(3) . .
C15 C11 C10 119.2(3) . .
C13 C12 C11 120.4(3) . .
C12 C13 C14 119.1(3) . .
N2 C14 C13 123.0(3) . .
N2 C15 C11 123.5(3) . .
N2 C15 C16 117.2(3) . .
C11 C15 C16 119.3(3) . .
N1 C16 C8 122.7(3) . .
N1 C16 C15 117.1(3) . .
C8 C16 C15 120.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.038(2) .
Co1 O1W 2.086(2) .
Co1 N1 2.129(2) .
Co1 O4 2.145(2) 1_655
Co1 N2 2.149(2) .
Co1 O3 2.199(2) 1_655
Co1 C4 2.501(3) 1_655
N1 C5 1.334(4) .
N1 C16 1.357(4) .
N2 C14 1.331(4) .
N2 C15 1.359(4) .
O1 C1 1.270(3) .
O2 C1 1.233(3) .
O3 C4 1.249(3) .
O3 Co1 2.199(2) 1_455
O4 C4 1.272(3) .
O4 Co1 2.145(2) 1_455
C1 C2 1.517(4) .
C2 C3 1.525(4) .
C3 C4 1.512(4) .
C4 Co1 2.501(3) 1_455
C5 C6 1.380(5) .
C6 C7 1.360(5) .
C7 C8 1.411(5) .
C8 C16 1.408(4) .
C8 C9 1.425(5) .
C9 C10 1.350(5) .
C10 C11 1.435(5) .
C11 C12 1.403(5) .
C11 C15 1.405(4) .
C12 C13 1.360(5) .
C13 C14 1.397(4) .
C15 C16 1.437(4) .
