#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:31:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180438 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/07/7210720.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_7210720
loop_
_publ_author_name
'Yang, Yu-Chen'
'Jiang, Xue'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Conversions between dimeric and polymeric ketopiperazinediacetato
 complexes constructed by water-layers
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7999
_journal_paper_doi               10.1039/c3ce26999j
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H40 N4 Ni2 O20'
_chemical_formula_weight         725.94
_chemical_name_common
'Tetrahydrated diketopiperazinediacetato dicobalt hexahydrates'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.16(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.726(4)
_cell_length_b                   17.322(5)
_cell_length_c                   8.608(3)
_cell_measurement_temperature    446(2)
_cell_volume                     1399.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.1477
_diffrn_reflns_av_sigmaI/netI    0.2442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7210
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_correction_T_min  0.8694
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3077
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.0887
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                1590
_reflns_number_total             3077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26999j.txt
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1399.7(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7210720
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.20990(11) 0.34339(5) -0.30735(11) 0.0102(2) Uani 1 1 d .
N1 N -0.4089(6) 0.3800(3) -0.2709(7) 0.0099(14) Uani 1 1 d .
N2 N -0.6562(7) 0.4690(3) -0.2880(7) 0.0117(15) Uani 1 1 d .
O1 O -0.1950(5) 0.2873(3) -0.0975(5) 0.0146(13) Uani 1 1 d .
O2 O -0.3272(5) 0.2451(3) 0.0628(5) 0.0144(12) Uani 1 1 d .
O3 O -0.5243(6) 0.5643(3) -0.1403(6) 0.0246(15) Uani 1 1 d .
O4 O -0.9622(6) 0.5941(3) -0.4282(6) 0.0207(14) Uani 1 1 d .
O5 O -0.7605(6) 0.5802(3) -0.5086(6) 0.0167(13) Uani 1 1 d .
C1 C -0.3106(9) 0.2820(4) -0.0528(8) 0.0118(18) Uani 1 1 d .
C2 C -0.4412(8) 0.3224(4) -0.1556(8) 0.0134(18) Uani 1 1 d .
H2A H -0.5058 0.2839 -0.2161 0.016 Uiso 1 1 calc R
H2B H -0.4897 0.3486 -0.0855 0.016 Uiso 1 1 calc R
C3 C -0.3967(8) 0.4596(4) -0.2063(8) 0.0121(17) Uani 1 1 d .
H3A H -0.3448 0.4902 -0.2665 0.014 Uiso 1 1 calc R
H3B H -0.3395 0.4579 -0.0955 0.014 Uiso 1 1 calc R
C4 C -0.5334(8) 0.5009(4) -0.2097(8) 0.0111(17) Uani 1 1 d .
C5 C -0.5275(8) 0.3816(4) -0.4225(8) 0.0125(17) Uani 1 1 d .
H5A H -0.5045 0.4187 -0.4964 0.015 Uiso 1 1 calc R
H5B H -0.5352 0.3312 -0.4731 0.015 Uiso 1 1 calc R
C6 C -0.6668(9) 0.4024(4) -0.3940(9) 0.021(2) Uani 1 1 d .
H6A H -0.7342 0.4136 -0.4963 0.026 Uiso 1 1 calc R
H6B H -0.7030 0.3586 -0.3464 0.026 Uiso 1 1 calc R
C7 C -0.7870(8) 0.5074(4) -0.2844(8) 0.0133(18) Uani 1 1 d .
H7A H -0.7728 0.5338 -0.1820 0.016 Uiso 1 1 calc R
H7B H -0.8603 0.4687 -0.2904 0.016 Uiso 1 1 calc R
C8 C -0.8403(9) 0.5659(4) -0.4196(9) 0.0163(19) Uani 1 1 d .
O1W O -0.0781(6) 0.4239(3) -0.1616(5) 0.0155(13) Uani 1 1 d D
O2W O -0.0250(6) 0.2965(3) -0.3531(5) 0.0153(12) Uani 1 1 d D
O3W O 0.2148(7) 0.2558(4) -0.1126(6) 0.0366(17) Uani 1 1 d D
O4W O 0.0683(6) 0.4182(3) 0.1654(6) 0.0185(13) Uani 1 1 d D
O5W O 0.3101(6) 0.3345(3) 0.1607(6) 0.0280(15) Uani 1 1 d D
H1W1 H -0.093(9) 0.4722(11) -0.177(7) 0.034 Uiso 1 1 d D
H1W2 H -0.037(8) 0.416(3) -0.062(3) 0.034 Uiso 1 1 d D
H2W1 H -0.067(7) 0.267(3) -0.430(5) 0.034 Uiso 1 1 d D
H2W2 H 0.016(7) 0.333(3) -0.390(7) 0.034 Uiso 1 1 d D
H3W1 H 0.134(4) 0.273(4) -0.164(7) 0.034 Uiso 1 1 d D
H3W2 H 0.252(6) 0.231(4) -0.177(6) 0.034 Uiso 1 1 d D
H4W1 H 0.020(6) 0.399(3) 0.225(8) 0.034 Uiso 1 1 d D
H4W2 H 0.143(4) 0.392(3) 0.172(8) 0.034 Uiso 1 1 d D
H5W1 H 0.306(7) 0.309(3) 0.076(5) 0.034 Uiso 1 1 d D
H5W2 H 0.377(6) 0.367(3) 0.175(8) 0.034 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 O5 167.0(2) . 3_464
O1 Ni1 O2 91.6(2) . 4_565
O5 Ni1 O2 96.72(19) 3_464 4_565
O1 Ni1 O1W 83.9(2) . .
O5 Ni1 O1W 88.4(2) 3_464 .
O2 Ni1 O1W 174.0(2) 4_565 .
O1 Ni1 O2W 96.7(2) . .
O5 Ni1 O2W 93.41(19) 3_464 .
O2 Ni1 O2W 89.5(2) 4_565 .
O1W Ni1 O2W 87.1(2) . .
O1 Ni1 N1 82.4(2) . .
O5 Ni1 N1 88.4(2) 3_464 .
O2 Ni1 N1 84.6(2) 4_565 .
O1W Ni1 N1 98.7(2) . .
O2W Ni1 N1 174.0(2) . .
C3 N1 C2 112.4(5) . .
C3 N1 C5 106.1(5) . .
C2 N1 C5 110.0(6) . .
C3 N1 Ni1 110.2(4) . .
C2 N1 Ni1 104.7(4) . .
C5 N1 Ni1 113.5(4) . .
C4 N2 C7 118.6(6) . .
C4 N2 C6 123.6(7) . .
C7 N2 C6 117.4(6) . .
C1 O1 Ni1 116.0(5) . .
C1 O2 Ni1 131.0(5) . 4_566
C8 O5 Ni1 128.6(5) . 3_464
O2 C1 O1 126.3(7) . .
O2 C1 C2 116.4(7) . .
O1 C1 C2 117.2(6) . .
N1 C2 C1 113.9(6) . .
N1 C3 C4 116.9(6) . .
O3 C4 N2 123.6(7) . .
O3 C4 C3 117.3(7) . .
N2 C4 C3 119.1(6) . .
C6 C5 N1 112.9(6) . .
N2 C6 C5 112.2(7) . .
N2 C7 C8 114.5(6) . .
O5 C8 O4 127.6(7) . .
O5 C8 C7 117.2(7) . .
O4 C8 C7 115.2(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.022(4) .
Ni1 O5 2.027(5) 3_464
Ni1 O2 2.058(5) 4_565
Ni1 O1W 2.078(5) .
Ni1 O2W 2.103(5) .
Ni1 N1 2.136(6) .
N1 C3 1.480(8) .
N1 C2 1.498(8) .
N1 C5 1.499(8) .
N2 C4 1.328(9) .
N2 C7 1.443(9) .
N2 C6 1.459(9) .
O1 C1 1.284(9) .
O2 C1 1.228(8) .
O2 Ni1 2.058(5) 4_566
O3 C4 1.242(8) .
O4 C8 1.267(9) .
O5 C8 1.249(8) .
O5 Ni1 2.027(5) 3_464
C1 C2 1.516(10) .
C3 C4 1.504(10) .
C5 C6 1.483(10) .
C7 C8 1.528(10) .
