Cadmium iron(III) iron(II) diphosphate
ElBelghitti, Alaoui; Boukhari, Ali; Holt, Elizabeth M.; Acta Crystallographica Section C 50 (1994) 1648–1650; doi:10.1107/S0108270194006967

data_2010151
_publ_section_title
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 Cadmium iron(III) iron(II) diphosphate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1648
_journal_page_last               1650
_journal_paper_doi               10.1107/S0108270194006967
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Cd2.06 Fe1 Fe0.44 O14 P4'
_chemical_formula_sum            'Cd2.06 Fe1.44 O14 P4'
_chemical_formula_weight         659.9
_chemical_name_systematic
;
    Cadmium Iron Diphosphate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.7020(10)
_cell_length_b                   9.8890(10)
_cell_length_c                   23.968(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.0
_cell_measurement_theta_min      10.0
_cell_volume                     2062.5(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    ' CHEM3D (Rubenstein & Rubenstein, 1987)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2174
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '97 reflections'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.902
_exptl_absorpt_correction_T_max  0.37
_exptl_absorpt_correction_T_min  0.12
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    4.250
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2466.75
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.38
_refine_diff_density_min         -1.67
_refine_ls_goodness_of_fit_obs   0.95
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         1470
_refine_ls_R_factor_obs          .0489
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F) + 0.0008F^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0525
_reflns_number_observed          1470
_reflns_number_total             2056
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            br1058.cif
_cod_data_source_block           holt_compound_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F) + 0.0008F^2^' 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^(F) +
0.0008F^2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2062.5(3)
_cod_original_sg_symbol_H-M      'C  2  2 21'
_cod_original_formula_sum        'Cd2.06 Fe1 Fe0.44 O14 P4'
_cod_database_code               2010151