Structure d'un Diphosphate Synthétique de Cobalt: Co~2~P~2~O~7~
Kobashi, Dilshat; Kohara, Shizuo; Yamakawa, Junji; Kawahara, Akira; Acta Crystallographica Section C 53 (1997) 1523–1525; doi:10.1107/S0108270197006689

data_2006658
_publ_section_title
;
 Structure d'un Diphosphate Synth\'etique de Cobalt: Co~2~P~2~O~7~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1523
_journal_page_last               1525
_journal_paper_doi               10.1107/S0108270197006689
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'Co2 O7 P2'
_chemical_formula_weight         291.80
_chemical_name_systematic
' Diphosphate synth\'etique de Cobalt: Co~2~P~2~O~7~'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source
' International Tables for X-ray Crystallography (Vol. IV)'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.45(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3390(10)
_cell_length_b                   9.9230(10)
_cell_length_c                   4.4880(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      26.94
_cell_volume                     235.76(7)
_computing_cell_refinement       'AFC/MSC Diffractometer Control System'
_computing_data_collection
'AFC/MSC Diffractometer Control System (Rigaku Corporation, 1991)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material
'LISTHKL (Yamakawa & Kawahara, 1994), ATOMS2.2 (Dowty, 1992)'
_computing_structure_refinement  'RSFLS-4, UNICS (Sakurai, 1971)'
_computing_structure_solution
;TEXSAN (Molecular Structure Corporation, 1985), CCPC
(Kawamura & Kawahara, 1980)
;
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            671
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.955
_exptl_absorpt_correction_T_max  .672
_exptl_absorpt_correction_T_min  .641
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(ABSC; Takano, Tanaka & Kusunoki, 1973)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    4.11
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatique
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.13
_refine_diff_density_min         -2.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     51
_refine_ls_number_reflns         518
_refine_ls_R_factor_gt           0.040
_refine_ls_shift/su_max          0,093
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0,001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.052
_reflns_number_gt                518
_reflns_number_total             671
_reflns_threshold_expression     'I > 3\s(I)'
_cod_data_source_file            du1177.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F)+0,001F^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)+0,001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        235.72(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'Co2 P2 O7 '
_cod_database_code               2006658