A Mixed Zinc‒Cobalt Diphosphate, ZnCoP~2~O~7~
Bettach, M.; Benkhouja, K.; Zahir, M.; Rissouli, K.; Sadel, A.; Giorgi, M.; Pierrot, M.; Acta Crystallographica Section C 54 (1998) 1059–1062; doi:10.1107/S0108270198002820

data_2007532
_publ_section_title
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 A Mixed Zinc--Cobalt Diphosphate, ZnCoP~2~O~7~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1059
_journal_page_last               1062
_journal_paper_doi               10.1107/S0108270198002820
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Zn Co P2 O7'
_chemical_formula_sum            'Co O7 P2 Zn'
_chemical_formula_weight         298.25
_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'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                90.00
_cell_angle_beta                 112.32(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.981(2)
_cell_length_b                   8.3340(10)
_cell_length_c                   8.9240(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     480.30(17)
_computing_cell_refinement       CAD4_Software
_computing_data_collection       CAD4_Software_(Enraf-Nonius,_1989)
_computing_data_reduction        BEGIN_in_SDP_(Frenz_et_al.,_1985)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_in_SDP
_computing_structure_solution    Patterson_and_Fourier
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           Mo_K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2165
_diffrn_reflns_theta_max         34
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        1.21
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.209
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    4.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.299
_refine_diff_density_min         -1.241
_refine_ls_extinction_coef       '2.5(2) \\times 10^-7^'
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.011
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         0.036
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/ (\s^2^(Fo^2^) + 0.0016 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .064
_reflns_number_observed          1274
_reflns_number_total             1413
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            jz1256.cif
_cod_data_source_block           jz1256
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        480.3(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'Co1 O7 P2 Zn1'
_cod_database_code               2007532
_cod_database_fobs_code          2007532