A Mixed Zinc‒Nickel <i>cyclo</i>-Tetraphosphate, ZnNiP~4~O~12~
Bettach, M.; Benkhouja, K.; Zahir, M.; Rissouli, K.; Sadel, A.; Giorgi, M.; Pierrot, M.; Acta Crystallographica Section C 54 (1998) 1209–1211; doi:10.1107/S0108270198003886

data_2007629
_publ_section_title
;
 A Mixed Zinc--Nickel <i>cyclo</i>-Tetraphosphate, ZnNiP~4~O~12~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1209
_journal_page_last               1211
_journal_paper_doi               10.1107/S0108270198003886
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Zn Ni P4 O12'
_chemical_formula_sum            'Ni O12 P4 Zn'
_chemical_formula_weight         439.97
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
International_Tables_for_X-ray_Crystallography_(Vol._C)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.636(2)
_cell_length_b                   8.2320(10)
_cell_length_c                   11.086(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      9
_cell_volume                     828.6(3)
_computing_cell_refinement       CAD4_system_(Enraf-Nonius,_1989)
_computing_data_collection       CAD-4_system_(Enraf-Nonius,_1989)
_computing_data_reduction        BEGIN_in_SDP_(Frenz_et_al.,_1985)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_VAX_in_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_in_SDP_(Frenz_et_al.,_1985)
_computing_structure_solution    Patterson_and_Fourier_(package?)
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3984
_diffrn_reflns_theta_max         40
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        1.41
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    6.087
_exptl_absorpt_correction_T_max  0.296
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scans_(Enraf-Nonius,_1989)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.53
_exptl_crystal_density_meas      ?
_exptl_crystal_description       spherical
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.8512
_refine_diff_density_min         -0.5811
_refine_ls_extinction_coef       0.000000890(10)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.227
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1856
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.069
_refine_ls_R_factor_obs          .031
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0016Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .041
_reflns_number_observed          1856
_reflns_number_total             2554
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            jz1265.cif
_cod_data_source_block           jz1265
_cod_depositor_comments
;
Added _atom_site_type_symbol and _atom_site_occupancy to
the atoms loop to complete the structure as from the reference

Luca Lutterotti

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^) +
0.0016Fo^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^) + 0.0016Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas
;
_cod_original_cell_volume        828.7(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'Ni1 O12 P4 Zn'
_cod_database_code               2007629
_cod_database_fobs_code          2007629