Magnetic Properties of Segregated Layers Containing MII3(μ3-OH)2 (M = Co or Ni) Diamond Chains Bridged by cis,cis,cis-1,2,4,5-Cyclohexanetetracarboxylate
Mohamedally Kurmoo; Kazuya Otsubo; Hiroshi Kitagawa; Marc Henry; Masaaki Ohba; Seishi Takagi; Inorganic Chemistry 49 (2010) 9700–9708; doi:10.1021/ic101521k

data_4316862
_publ_section_title
;
 Magnetic Properties of Segregated Layers Containing MII3(\m3-OH)2 (M = Co
 or Ni) Diamond Chains Bridged by
 cis,cis,cis-1,2,4,5-Cyclohexanetetracarboxylate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9700
_journal_page_last               9708
_journal_paper_doi               10.1021/ic101521k
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C20 H42 Ni5 O30'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.8446(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.17350(23)
_cell_length_b                   6.50033(16)
_cell_length_c                   24.44335(50)
_cell_measurement_temperature    297.0
_cell_volume                     1615.63(6)
_diffrn_ambient_temperature      297.0
_diffrn_detector                 'imaging plate'
_diffrn_measurement_device_type  Debye-Scherrer
_diffrn_radiation_monochromator  Si
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.69153
_diffrn_source                   synchrotron
_exptl_crystal_colour            blue
_exptl_crystal_density_method    'not measured'
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.010
_pd_meas_2theta_range_max        74.000
_pd_meas_2theta_range_min        2.500
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.010
_pd_proc_2theta_range_max        74.000
_pd_proc_2theta_range_min        2.500
_pd_proc_ls_background_function
;
at first background curve was provided by ;
the combination of split-Pseudo Voigt function, and the parameters of the ;
function were refined to fit to the experimental data.
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     split-PseudoVoigt
_pd_proc_ls_prof_R_factor        0.0119
_pd_proc_ls_prof_wR_expected     0.0140
_pd_proc_ls_prof_wR_factor       0.0180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_hydrogen_treatment    noref
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     'w = 1/[Y~i~]'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ic101521k_si_002.cif
_cod_data_source_block           810B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[Y~i~]' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/[Y~i~]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1615.627(63)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4316862