#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:34:26 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179586 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/51/4505171.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_4505171
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 N2 Ni O5'
_chemical_formula_weight         373.00
_chemical_name_common            'phenanthroline succinato nickel'
_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                97.5330(10)
_cell_angle_beta                 106.6750(10)
_cell_angle_gamma                100.8370(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4798(4)
_cell_length_b                   10.2092(6)
_cell_length_c                   10.5362(6)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.06
_cell_volume                     742.21(7)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0680
_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            8535
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.338
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.7573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SDABS (Sheldrick, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3405
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0461
_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)+(0.0468P)²+0.0833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                3071
_reflns_number_total             3405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050150rsi20050413_123542.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               4505171
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
Ni1 Ni 0.28717(4) 0.30897(3) 0.78993(3) 0.02216(12) Uani 1 1 d .
C1 C -0.0472(4) 0.4337(3) 0.7206(3) 0.0270(6) Uani 1 1 d .
C2 C -0.2057(4) 0.4675(3) 0.6118(3) 0.0261(5) Uani 1 1 d .
H2A H -0.2865 0.3838 0.5518 0.031 Uiso 1 1 calc R
H2B H -0.1481 0.5223 0.5588 0.031 Uiso 1 1 calc R
C3 C -0.3307(4) 0.5442(2) 0.6695(3) 0.0246(5) Uani 1 1 d .
H3A H -0.2488 0.6142 0.7463 0.029 Uiso 1 1 calc R
H3B H -0.3989 0.5886 0.6015 0.029 Uiso 1 1 calc R
C4 C -0.4752(3) 0.4515(2) 0.7137(2) 0.0237(5) Uani 1 1 d .
C5 C -0.0719(4) 0.0736(3) 0.6505(3) 0.0348(6) Uani 1 1 d .
H5A H -0.1431 0.1392 0.6398 0.042 Uiso 1 1 calc R
C6 C -0.1649(4) -0.0621(3) 0.5943(3) 0.0404(7) Uani 1 1 d .
H6A H -0.2961 -0.0861 0.5478 0.048 Uiso 1 1 calc R
C7 C -0.0630(5) -0.1595(3) 0.6075(3) 0.0422(8) Uani 1 1 d .
H7A H -0.1231 -0.2497 0.5667 0.051 Uiso 1 1 calc R
C8 C 0.1347(4) -0.1232(3) 0.6834(3) 0.0348(7) Uani 1 1 d .
C9 C 0.2531(5) -0.2183(3) 0.7071(3) 0.0449(8) Uani 1 1 d .
H9A H 0.1998 -0.3103 0.6708 0.054 Uiso 1 1 calc R
C10 C 0.4408(5) -0.1767(3) 0.7812(3) 0.0462(8) Uani 1 1 d .
H10A H 0.5139 -0.2409 0.7960 0.055 Uiso 1 1 calc R
C11 C 0.5304(4) -0.0350(3) 0.8379(3) 0.0342(6) Uani 1 1 d .
C12 C 0.7243(5) 0.0147(3) 0.9173(3) 0.0438(8) Uani 1 1 d .
H12A H 0.8040 -0.0449 0.9363 0.053 Uiso 1 1 calc R
C13 C 0.7944(4) 0.1511(3) 0.9663(3) 0.0441(8) Uani 1 1 d .
H13A H 0.9229 0.1852 1.0180 0.053 Uiso 1 1 calc R
C14 C 0.6724(4) 0.2397(3) 0.9385(3) 0.0356(6) Uani 1 1 d .
H14A H 0.7224 0.3323 0.9730 0.043 Uiso 1 1 calc R
C15 C 0.4176(4) 0.0602(3) 0.8156(3) 0.0270(6) Uani 1 1 d .
C16 C 0.2168(4) 0.0160(3) 0.7378(3) 0.0275(6) Uani 1 1 d .
N1 N 0.1161(3) 0.1129(2) 0.7196(2) 0.0265(5) Uani 1 1 d .
N2 N 0.4879(3) 0.1966(2) 0.8648(2) 0.0273(5) Uani 1 1 d .
O1 O 0.0761(3) 0.38603(19) 0.67964(19) 0.0308(4) Uani 1 1 d .
O2 O -0.0497(3) 0.4514(3) 0.8384(2) 0.0572(7) Uani 1 1 d .
O3 O -0.5696(3) 0.33832(17) 0.64007(17) 0.0272(4) Uani 1 1 d .
O4 O -0.5047(3) 0.49041(17) 0.82438(18) 0.0264(4) Uani 1 1 d .
O1W O 0.2192(3) 0.33776(19) 0.96494(19) 0.0290(4) Uani 1 1 d D
H1W1 H 0.314(3) 0.384(2) 1.032(2) 0.035 Uiso 1 1 d D
H2W1 H 0.139(3) 0.387(2) 0.943(3) 0.035 Uiso 1 1 d 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'
Ni Ni 0.3393 1.1124 '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 Ni1 O1W 95.88(8) . .
O1 Ni1 N1 91.23(8) . .
O1W Ni1 N1 94.64(8) . .
O1 Ni1 N2 167.31(8) . .
O1W Ni1 N2 93.60(8) . .
N1 Ni1 N2 79.60(8) . .
O1 Ni1 O4 92.34(8) . 1_655
O1W Ni1 O4 99.63(7) . 1_655
N1 Ni1 O4 164.85(8) . 1_655
N2 Ni1 O4 94.36(8) . 1_655
O1 Ni1 O3 87.91(7) . 1_655
O1W Ni1 O3 161.23(7) . 1_655
N1 Ni1 O3 103.67(7) . 1_655
N2 Ni1 O3 85.79(8) . 1_655
O4 Ni1 O3 61.78(6) 1_655 1_655
O1 Ni1 C4 90.30(8) . 1_655
O1W Ni1 C4 130.72(8) . 1_655
N1 Ni1 C4 134.16(8) . 1_655
N2 Ni1 C4 89.87(8) . 1_655
O4 Ni1 C4 31.15(7) 1_655 1_655
O3 Ni1 C4 30.63(7) 1_655 1_655
O2 C1 O1 125.6(3) . .
O2 C1 C2 118.9(2) . .
O1 C1 C2 115.5(2) . .
C1 C2 C3 113.0(2) . .
C4 C3 C2 112.5(2) . .
O3 C4 O4 119.9(2) . .
O3 C4 C3 120.3(2) . .
O4 C4 C3 119.7(2) . .
O3 C4 Ni1 61.58(13) . 1_455
O4 C4 Ni1 58.35(12) . 1_455
C3 C4 Ni1 177.70(18) . 1_455
N1 C5 C6 122.4(3) . .
C7 C6 C5 119.7(3) . .
C6 C7 C8 119.8(3) . .
C16 C8 C7 116.7(3) . .
C16 C8 C9 119.1(3) . .
C7 C8 C9 124.2(3) . .
C10 C9 C8 121.1(3) . .
C9 C10 C11 121.4(3) . .
C15 C11 C12 117.3(3) . .
C15 C11 C10 118.5(3) . .
C12 C11 C10 124.2(3) . .
C13 C12 C11 119.4(3) . .
C12 C13 C14 119.8(3) . .
N2 C14 C13 122.6(3) . .
N2 C15 C11 123.3(3) . .
N2 C15 C16 116.6(2) . .
C11 C15 C16 120.2(2) . .
N1 C16 C8 123.1(3) . .
N1 C16 C15 117.3(2) . .
C8 C16 C15 119.6(3) . .
C5 N1 C16 118.2(2) . .
C5 N1 Ni1 128.3(2) . .
C16 N1 Ni1 113.22(17) . .
C14 N2 C15 117.6(2) . .
C14 N2 Ni1 129.62(19) . .
C15 N2 Ni1 112.29(17) . .
C1 O1 Ni1 126.57(17) . .
C4 O3 Ni1 87.79(14) . 1_455
C4 O4 Ni1 90.50(14) . 1_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.0286(18) .
Ni1 O1W 2.0487(19) .
Ni1 N1 2.073(2) .
Ni1 N2 2.097(2) .
Ni1 O4 2.0979(17) 1_655
Ni1 O3 2.1690(18) 1_655
Ni1 C4 2.464(2) 1_655
C1 O2 1.236(3) .
C1 O1 1.272(3) .
C1 C2 1.522(3) .
C2 C3 1.527(3) .
C3 C4 1.517(3) .
C4 O3 1.257(3) .
C4 O4 1.275(3) .
C4 Ni1 2.464(2) 1_455
C5 N1 1.339(3) .
C5 C6 1.393(4) .
C6 C7 1.360(5) .
C7 C8 1.415(4) .
C8 C16 1.407(4) .
C8 C9 1.432(4) .
C9 C10 1.349(5) .
C10 C11 1.442(4) .
C11 C15 1.403(4) .
C11 C12 1.406(4) .
C12 C13 1.365(5) .
C13 C14 1.401(4) .
C14 N2 1.330(3) .
C15 N2 1.365(3) .
C15 C16 1.440(4) .
C16 N1 1.353(3) .
O3 Ni1 2.1690(18) 1_455
O4 Ni1 2.0978(17) 1_455
