Disodium Zinc Pyrophosphate and Disodium (Europium) Zinc Pyrophosphate
Erragh, Fatima; Boukhari, Ali; Sadel, Abderahim; Holt, Elizabeth M.; Acta Crystallographica Section C 54 (1998) 1373–1376; doi:10.1107/S0108270198006246

data_2007710
_publ_section_title
;
 Disodium Zinc Pyrophosphate and Disodium (Europium) Zinc Pyrophosphate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1373
_journal_page_last               1376
_journal_paper_doi               10.1107/S0108270198006246
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Na2 Zn1 P2 O7'
_chemical_formula_moiety         'Na2 O7 P2 Zn'
_chemical_formula_sum            'Na2 O7 P2 Zn'
_chemical_formula_weight         285.29
_chemical_name_common            'Disodium Zinc Diphosphate'
_chemical_name_systematic
;
Disodium Zinc Diphosphate
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6560(10)
_cell_length_b                   7.6560(10)
_cell_length_c                   10.233(2)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      5.32
_cell_volume                     599.80(16)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1293
_diffrn_reflns_theta_full        2.00
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.32
_diffrn_standards_decay_%        0.000
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.762
_exptl_absorpt_correction_T_max  0.39
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   '\y scan (XEMP; Sheldrick, 1990)'
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    3.16
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.995
_refine_ls_extinction_coef       0.0000(13)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_obs   1.113
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.4146P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.102
_refine_ls_wR_factor_ref         0.102
_reflns_number_gt                403
_reflns_number_total             503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br1194.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^(Fo^2^)+(0.0534P)^2^+0.4146P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0534P)^2^+0.4146P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P42/mnm
_cod_database_code               2007710
_cod_database_fobs_code          2007710