Synthesis and order-disorder transition in a novel metal formate framework of [(CH3)2NH2]Na0.5Fe0.5(HCOO)3].
Mączka, Mirosław; Pietraszko, Adam; Macalik, Lucyna; Sieradzki, Adam; Trzmiel, Justyna; Pikul, Adam; Dalton transactions (Cambridge, England : 2003) 43 (2014) 17075–17084; doi:10.1039/c4dt02586e

data_7032631
_publ_section_title
;
 Synthesis and order-disorder transition in a novel metal formate
 framework of [(CH3)2NH2]Na0.5Fe0.5(HCOO)3].
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17075
_journal_page_last               17084
_journal_paper_doi               10.1039/c4dt02586e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C10 H22 Fe N2 Na O12'
_chemical_formula_weight         441.226
_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
_cell_angle_alpha                95.37(3)
_cell_angle_beta                 90.43(3)
_cell_angle_gamma                89.91(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2617(17)
_cell_length_b                   9.0797(18)
_cell_length_c                   12.293(3)
_cell_measurement_reflns_used    3754
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      53.46
_cell_measurement_theta_min      4.58
_cell_volume                     918.1(3)
_computing_cell_refinement       'CrysAlis v.171.33.42'
_computing_data_collection       'CrysAlis v.171.33.42'
_computing_data_reduction        'CrysAlis v.171.33.42'
_computing_molecular_graphics    'Diamond 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       CCD
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8492
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.1214
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis v.171.33.42'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.807
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3754
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.363
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0974
_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/[\s^2^(Fo^2^)+(0.0500P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2217
_reflns_number_gt                2907
_reflns_number_total             3754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02586e2.cif
_cod_data_source_block           p-1110a
_cod_depositor_comments
'Adding full bibliography for 7032630--7032631.cif.'
_cod_original_formula_sum        'C10 H22 Fe1 N2 Na1 O12'
_cod_database_code               7032631