#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/51/7055155.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_7055155
loop_
_publ_author_name
'Selvakumar, Rajendran'
'Geib, Steven J.'
'Premkumar, Thathan'
'Vairam, Sundararajan'
'Govindarajan, Subbiah'
_publ_section_title
;
 Isomorphic metal malonates with N-aminoguanidine: MCo2O4(M = Ni & Zn)
 nanoparticle synthesis via a (AmgH)2[M1/3Co2/3(mal)2(H2O)2] precursor
 solid solution
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              257
_journal_paper_doi               10.1039/C5NJ01134E
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C8 H22 Co0.5 N8 Ni0.5 O10'
_chemical_formula_weight         446.13
_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
_audit_update_record
;
2015-02-01 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                105.577(2)
_cell_angle_beta                 102.494(2)
_cell_angle_gamma                110.156(2)
_cell_formula_units_Z            1
_cell_length_a                   6.9096(10)
_cell_length_b                   7.3355(10)
_cell_length_c                   9.5299(13)
_cell_measurement_reflns_used    3320
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      32.22
_cell_measurement_theta_min      2.36
_cell_volume                     410.52(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5106
_diffrn_reflns_theta_full        32.24
_diffrn_reflns_theta_max         32.24
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             231
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0304
_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)+(0.0780P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                2543
_reflns_number_total             2655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01134e2.cif
_cod_data_source_block           conis
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7055153--7055155.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C8 H22 Co0.50 N8 Ni0.50 O10'
_cod_database_code               7055155
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
Co Co 0.5000 0.5000 0.5000 0.01540(9) Uani 0.50 2 d SP
Ni Ni 0.5000 0.5000 0.5000 0.01540(9) Uani 0.50 2 d SP
O1 O 0.39898(16) 0.64368(15) 0.36155(10) 0.02065(17) Uani 1 1 d .
N1 N 0.8889(2) 0.7224(2) -0.03317(15) 0.0295(2) Uani 1 1 d .
H1NB H 0.978(4) 0.820(4) -0.048(3) 0.043(6) Uiso 1 1 d .
H1NA H 0.850(4) 0.598(4) -0.097(3) 0.050(7) Uiso 1 1 d .
C1 C 0.30094(18) 0.76071(18) 0.38271(12) 0.0166(2) Uani 1 1 d .
C2 C 0.1924(2) 0.77773(19) 0.50500(14) 0.0190(2) Uani 1 1 d .
H2A H 0.227(3) 0.927(3) 0.554(3) 0.034(5) Uiso 1 1 d .
H2B H 0.035(3) 0.683(3) 0.449(2) 0.030(5) Uiso 1 1 d .
N2 N 0.70570(19) 0.7697(2) -0.04786(13) 0.0247(2) Uani 1 1 d .
H2N H 0.619(4) 0.740(3) -0.134(3) 0.036(5) Uiso 1 1 d .
O2 O 0.36045(15) 0.61061(15) 0.64972(10) 0.02105(18) Uani 1 1 d .
O3 O 0.2791(2) 0.86331(18) 0.29940(12) 0.0319(2) Uani 1 1 d .
C3 C 0.24426(17) 0.71045(17) 0.64059(13) 0.01636(19) Uani 1 1 d .
N3 N 0.7125(2) 0.74306(19) 0.18866(13) 0.0255(2) Uani 1 1 d .
H3NA H 0.825(4) 0.727(3) 0.190(2) 0.030(5) Uiso 1 1 d .
H3NB H 0.652(4) 0.719(4) 0.243(3) 0.041(6) Uiso 1 1 d .
O4 O 0.16209(16) 0.75825(16) 0.74197(11) 0.02285(18) Uani 1 1 d .
N4 N 0.4195(2) 0.7690(2) 0.03807(14) 0.0251(2) Uani 1 1 d .
H4NA H 0.359(3) 0.772(3) -0.040(2) 0.024(4) Uiso 1 1 d .
H4NB H 0.380(4) 0.787(4) 0.111(3) 0.039(6) Uiso 1 1 d .
C4 C 0.6099(2) 0.75862(18) 0.06038(13) 0.0199(2) Uani 1 1 d .
O5 O 0.21861(17) 0.21959(16) 0.37260(15) 0.0319(2) Uani 1 1 d .
H5A H 0.217(5) 0.120(5) 0.360(3) 0.055(8) Uiso 1 1 d .
H5B H 0.109(4) 0.206(4) 0.338(3) 0.038(6) 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'
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
O2 Co O2 180.0 2_666 .
O2 Co O1 90.20(4) 2_666 .
O2 Co O1 89.80(4) . .
O2 Co O1 89.80(4) 2_666 2_666
O2 Co O1 90.20(4) . 2_666
O1 Co O1 180.00(4) . 2_666
O2 Co O5 86.40(4) 2_666 .
O2 Co O5 93.60(5) . .
O1 Co O5 91.62(5) . .
O1 Co O5 88.38(5) 2_666 .
O2 Co O5 93.60(4) 2_666 2_666
O2 Co O5 86.40(4) . 2_666
O1 Co O5 88.38(5) . 2_666
O1 Co O5 91.62(5) 2_666 2_666
O5 Co O5 180.00(8) . 2_666
C1 O1 Co 129.46(8) . .
N2 N1 H1NB 102.2(17) . .
N2 N1 H1NA 109.5(18) . .
H1NB N1 H1NA 116(2) . .
O3 C1 O1 122.06(10) . .
O3 C1 C2 115.47(11) . .
O1 C1 C2 122.41(10) . .
C1 C2 C3 123.25(10) . .
C1 C2 H2A 106.6(13) . .
C3 C2 H2A 104.4(13) . .
C1 C2 H2B 105.3(12) . .
C3 C2 H2B 102.2(12) . .
H2A C2 H2B 115.6(17) . .
C4 N2 N1 117.31(11) . .
C4 N2 H2N 113.3(15) . .
N1 N2 H2N 121.0(15) . .
C3 O2 Co 130.80(8) . .
O4 C3 O2 122.19(11) . .
O4 C3 C2 115.59(10) . .
O2 C3 C2 122.21(10) . .
C4 N3 H3NA 115.8(14) . .
C4 N3 H3NB 119.7(19) . .
H3NA N3 H3NB 122(2) . .
C4 N4 H4NA 120.2(14) . .
C4 N4 H4NB 116.5(17) . .
H4NA N4 H4NB 123(2) . .
N3 C4 N4 121.77(12) . .
N3 C4 N2 119.10(12) . .
N4 C4 N2 119.10(11) . .
Co O5 H5A 123(2) . .
Co O5 H5B 127.7(19) . .
H5A O5 H5B 109(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co O2 2.0339(9) 2_666
Co O2 2.0339(9) .
Co O1 2.0480(9) .
Co O1 2.0480(9) 2_666
Co O5 2.0897(11) .
Co O5 2.0897(11) 2_666
O1 C1 1.2663(14) .
N1 N2 1.4125(17) .
N1 H1NB 0.84(3) .
N1 H1NA 0.86(3) .
C1 O3 1.2518(14) .
C1 C2 1.5169(16) .
C2 C3 1.5185(16) .
C2 H2A 0.98(2) .
C2 H2B 0.99(2) .
N2 C4 1.3460(16) .
N2 H2N 0.83(2) .
O2 C3 1.2640(13) .
C3 O4 1.2536(14) .
N3 C4 1.3288(16) .
N3 H3NA 0.82(2) .
N3 H3NB 0.75(3) .
N4 C4 1.3189(17) .
N4 H4NA 0.79(2) .
N4 H4NB 0.79(2) .
O5 H5A 0.70(3) .
O5 H5B 0.72(3) .
