Copper(II) Diiron(III) Pyrophosphate
Boutfessi, A.; Boukhari, A.; Holt, E. M.; Acta Crystallographica Section C 52 (1996) 1597–1599; doi:10.1107/S0108270196000856

data_2005102
_publ_section_title
;
 Copper(II) Diiron(III) Pyrophosphate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1597
_journal_page_last               1599
_journal_paper_doi               10.1107/S0108270196000856
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Cu1 Fe2 (P2 O7)2'
_chemical_formula_moiety         'Cu1 Fe2 O14 P4'
_chemical_formula_sum            'Cu Fe2 O14 P4'
_chemical_formula_weight         523.1
_chemical_name_systematic
;
Copper(II) Iron(III) Diphosphate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.99(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.5890(10)
_cell_length_b                   5.1630(10)
_cell_length_c                   15.633(3)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    298
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      9.5
_cell_volume                     531.50(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991a)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXL86
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2303
_diffrn_reflns_theta_max         23.5
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.364
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.28
_exptl_absorpt_correction_type
'semi-empirical via \y scan (XEMP; Siemens, 1991b)'
_exptl_crystal_colour            blue--green
_exptl_crystal_density_diffrn    3.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.26
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1253
_refine_ls_R_factor_obs          .0420
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_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         .0541
_reflns_number_observed          1253
_reflns_number_total             1553
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            br1137.cif
_cod_data_source_block           holt1
_cod_depositor_comments
;
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        531.52(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Cu1 Fe2 O14 P4'
_cod_database_code               2005102