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
Selvakumar, Rajendran; Geib, Steven J.; Premkumar, Thathan; Vairam, Sundararajan; Govindarajan, Subbiah; New J. Chem. 40 (2016) 257–; doi:10.1039/C5NJ01134E

data_7055154
_publ_section_title
;
 Isomorphic metal malonates with N-aminoguanidine: MCo2O4(M = Ni &amp; 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 N8 Ni O10'
_chemical_formula_weight         449.05
_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
;
2012-12-27 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                105.601(10)
_cell_angle_beta                 102.526(10)
_cell_angle_gamma                109.834(10)
_cell_formula_units_Z            1
_cell_length_a                   6.881(4)
_cell_length_b                   7.283(4)
_cell_length_c                   9.541(5)
_cell_measurement_reflns_used    1064
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     407.4(4)
_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 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5014
_diffrn_reflns_theta_full        32.23
_diffrn_reflns_theta_max         32.23
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.8629
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             234
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.400
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0667
_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/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1499
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                1932
_reflns_number_total             2604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj01134e2.cif
_cod_data_source_block           nimaags
_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_cell_volume        407.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055154