A new series of layered transition metal oxalates: hydrothermal synthesis, structural and magnetic studies
Price, Daniel J.; Powell, Annie K.; Wood, Paul T.; Dalton Transactions  (2003) 2478–; doi:10.1039/b301658g

data_7012831
_publ_section_title
;
 A new series of layered transition metal oxalates: hydrothermal
 synthesis, structural and magnetic studies
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2478
_journal_paper_doi               10.1039/b301658g
_journal_year                    2003
_chemical_compound_source        'hydrothermal synthesis'
_chemical_formula_moiety         'C12 H16, Ba4, Cl4 Fe4 O32'
_chemical_formula_structural     'Ba2 Fe2 Cl2 (C2O4)3 (H2O)4'
_chemical_formula_sum            'C12 H16 Ba4 Cl4 Fe4 O32'
_chemical_formula_weight         1586.82
_chemical_melting_point          ?
_chemical_name_common
'Dibarium bischlorotrisoxalatodiiron(ii) tetrahydrate''
_chemical_name_systematic
; 
Dibarium bischlorotrisoxalatodiiron(II) tetrahydrate' 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.798(5)
_cell_length_b                   8.297(2)
_cell_length_c                   9.849(2)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.01
_cell_measurement_theta_min      2.04
_cell_volume                     1835.2(7)
_computing_cell_refinement
' DENZO and SCALEPACK from the HKL programe suite'
_computing_data_collection       'msc RaxisII control software'
_computing_data_reduction        SHELX97-SHELXPRO
_computing_molecular_graphics    SHELXTL+XP
_computing_publication_material  SHELXTL+XCIF
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Rigaku R-axis IIc'
_diffrn_measurement_method       'image plate oscillation photographs'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2724
_diffrn_reflns_theta_max         24.69
_diffrn_reflns_theta_min         1.81
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.153
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'diamond shaped plate'
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.702
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.797
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          -0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+2.8513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0839
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                1447
_reflns_number_total             1481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301658g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+2.8513P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+2.8513P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1835.3(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012831