Synthesis and characterization of novel niccolites [(CH3)2NH2][Fe(III)M(II)(HCOO)6] (M(II) = Zn, Ni, Cu).
Ciupa, Aneta; Mączka, Mirosław; Gągor, Anna; Pikul, Adam; Ptak, Maciej; Dalton transactions (Cambridge, England : 2003) 44 (2015) 13234–13241; doi:10.1039/c5dt01608h

data_7035405
_publ_section_title
;
 Synthesis and characterization of novel niccolites
 [(CH3)2NH2][Fe(III)M(II)(HCOO)6] (M(II) = Zn, Ni, Cu).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13234
_journal_page_last               13241
_journal_paper_doi               10.1039/c5dt01608h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C8 H14 Cu Fe N O12'
_chemical_formula_weight         435.6
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2015-04-24 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.975(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3771(8)
_cell_length_b                   14.0950(14)
_cell_length_c                   13.6352(15)
_cell_measurement_temperature    293
_cell_volume                     1607.8(3)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    9.472
_exptl_crystal_density_diffrn    1.8015
_exptl_crystal_F_000             852
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        79.985
_pd_meas_2theta_range_min        5.013
_pd_meas_number_of_points        2856
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        69.986
_pd_proc_2theta_range_min        5.019
_pd_proc_ls_background_function  '8 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0227
_pd_proc_ls_prof_wR_expected     0.0102
_pd_proc_ls_prof_wR_factor       0.0353
_refine_diff_density_max         1.66
_refine_diff_density_min         -1.46
_refine_ls_goodness_of_fit_all   3.46
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    0
_refine_ls_number_parameters     42
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1415
_refine_ls_R_factor_gt           0.1131
_refine_ls_shift/su_max          0.0442
_refine_ls_shift/su_mean         0.0113
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1196
_refine_ls_wR_factor_gt          0.1150
_cod_data_source_file            c5dt01608h2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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 7035405--7035406.cif.
;
_cod_original_formula_sum        'C8 H14 Cu1 Fe1 N1 O12'
_cod_database_code               7035405