Sodium zinc phosphate hydroxide, Na~2~Zn(OH)PO~4~
Ng, Hunt Y.; Harrison, William T. A.; Acta Crystallographica Section C 55 (1999) IUC9900145–; doi:10.1107/S0108270199098583

data_2009184
_publ_section_title
;
 Sodium zinc phosphate hydroxide, Na~2~Zn(OH)PO~4~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900145
_journal_paper_doi               10.1107/S0108270199098583
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Na2 Zn (O H) P1 O4'
_chemical_formula_moiety         '(Na2), (Zn), (O H), (P O4)'
_chemical_formula_sum            'H Na2 O5 P Zn'
_chemical_formula_weight         223.34
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.128(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5812(10)
_cell_length_b                   9.9084(11)
_cell_length_c                   5.8016(9)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      5.3
_cell_volume                     476.19(11)
_computing_cell_refinement       'Siemens P4 software'
_computing_data_collection       'Siemens P4 software (Siemens, 1995)'
_computing_data_reduction        'Siemens P4 software'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS Issue 10 (Watkin et al., 1996)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2042
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.60
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    3.12
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' lump '
_exptl_crystal_F_000             433.56
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.459
_refine_ls_extinction_coef       286(9)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1307
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial with   3 parameters (Carruthers & Watkin, 1979)
 0.367 0.123 0.186
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0307
_reflns_number_gt                1307
_reflns_number_total             1386
_reflns_threshold_expression     I>\s(I)
_cod_data_source_file            qb0123.cif
_cod_data_source_block           QB0123
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_original_cell_volume        476.19(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H1 Na2 O5 P Zn'
_cod_database_code               2009184