Rational design of new inorganic compounds with the ZrSiCuAs structure type using 2D building blocks
Kabbour, Houria; Cario, Laurent; Boucher, Florent; Journal of Materials Chemistry 15 (2005) 3525–; doi:10.1039/b506031a

data_7203816
_publ_section_title
;
 Rational design of new inorganic compounds with the ZrSiCuAs structure
 type using 2D building blocks
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3525
_journal_paper_doi               10.1039/b506031a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'Ba F Mn P'
_chemical_formula_weight         242.25
_chemical_name_systematic        ' ?'
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.17927(9)
_cell_length_b                   4.17927(9)
_cell_length_c                   9.5040(2)
_cell_volume                     166.000(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'X-ray CuK\a'
_diffrn_source                   ' X-ray tube'
_exptl_crystal_density_diffrn    4.846
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.030000
_pd_meas_2theta_range_max        120.00000
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        4001
_pd_proc_2theta_range_inc        0.030000
_pd_proc_2theta_range_max        120.0236
_pd_proc_2theta_range_min        0.0236
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        1.5805
_pd_proc_ls_prof_wR_expected     0.9982
_pd_proc_ls_prof_wR_factor       2.1748
_pd_proc_wavelength              1.540590
_pd_spec_mounting                ' ?'
_refine_ls_number_parameters     17
_refine_ls_number_reflns         103
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.3803
_cod_data_source_file            b506031a.txt
_cod_data_source_block           phase_1_c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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:

'_diffrn_ambient_temperature' value '293K' was changed to '293' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 4/N M M'
_cod_original_formula_sum        BaFMnP
_cod_database_code               7203816
_pd_proc_ls_prof_cr_factor       18.9899
_pd_proc_ls_prof_cwr_factor      11.2864
_pd_proc_ls_prof_cwr_expected    5.1804
_pd_proc_ls_prof_chi2            4.7466
_pd_proc_ls_prof_echi2           5.3735