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_7012832
_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 Co4 O32'
_chemical_formula_structural     'Ba2 Co2 Cl2 (C2O4)3(H2O)4'
_chemical_formula_sum            'C12 H16 Ba4 Cl4 Co4 O32'
_chemical_formula_weight         1599.13
_chemical_melting_point          ?
_chemical_name_common
'Dibarium bischlorotrisoxalatodicobalt(ii) tetrahydrate'
_chemical_name_systematic
; 
Dibarium bischlorotrisoxalatodicobalt(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                 100.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.675(5)
_cell_length_b                   8.230(2)
_cell_length_c                   9.757(2)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      1.82
_cell_volume                     1793.1(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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7235
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.529
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.962
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.00156(15)
_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   0.989
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.989
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0523P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                1853
_reflns_number_total             2195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301658g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

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^)+(0.0523P)^2^+0.0000P] 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^)+(0.0523P)^2^+0.0000P] 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        1793.1(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012832
_diffrn_detector_crystal_distance '70 mm'
_diffrn_measurement_oscillation_angle 5
_diffrn_measurement_frames_number 45