β-Dicobalt pyrophosphate
El Belghitti, Alaoui; Boukhari, Ali; Holt, Elizabeth M.; Acta Crystallographica Section C 50 (1994) 482–484; doi:10.1107/S010827019301100X

data_2009595
_publ_section_title
;
 \b-Dicobalt pyrophosphate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              482
_journal_page_last               484
_journal_paper_doi               10.1107/S010827019301100X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Co2 P2 O7 '
_chemical_formula_sum            'Co2 O7 P2'
_chemical_formula_weight         291.8
_chemical_name_systematic
;
\b-dicobalt diphosphate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2y'
_symmetry_space_group_name_H-M   'A 1 2/m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.59(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.524(2)
_cell_length_b                   8.526(4)
_cell_length_c                   6.640(3)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.71
_cell_measurement_theta_min      6.60
_cell_volume                     250.0(2)
_computing_cell_refinement       'Syntex-Nicolet P3 data collection package'
_computing_data_collection       'Syntex-Nicolet P3 data collection package'
_computing_data_reduction        'DREAM (Blessing, 1986)'
_computing_molecular_graphics    'CHEM3D (Rubenstein & Rubenstein, 1987)'
_computing_structure_refinement  'XRAY (Stewart, 1978)'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P3 automated diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            382
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        '< 5'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.239
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    3.876
_exptl_crystal_description       chunk
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.65
_refine_diff_density_min         0.05
_refine_ls_goodness_of_fit_obs   0.98
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         254
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          254
_reflns_number_total             382
_reflns_observed_criterion       'I > 3.0\s(I)'
_cod_data_source_file            br1056.cif
_cod_data_source_block           holt_compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'uani' changed to 'Uani'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'uani' changed to 'Uani'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'A 2/m'
_cod_database_code               2009595