Refinement of CaBa~2~(HPO~4~)~2~(H~2~PO~4~)~2~
Ben Tahar, Lotfi; Smiri, Leila; Driss, Ahmed; Acta Crystallographica Section C 55 (1999) 1757–1759; doi:10.1107/S0108270199009427

data_2009164
_publ_section_title
;
 Refinement of CaBa~2~(HPO~4~)~2~(H~2~PO~4~)~2~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1757
_journal_page_last               1759
_journal_paper_doi               10.1107/S0108270199009427
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Ca Ba2 (H P O4)2 (H2 P O4)2'
_chemical_formula_structural     'Ca Ba2 (HPO4)2 (H2PO4)2'
_chemical_formula_sum            'Ba2 Ca H6 O16 P4'
_chemical_formula_weight         700.69
_chemical_name_systematic
;
Calcium dibarium bis(hydrogenphosphate) bis(dihydrogenphosphate)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.783(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4902(7)
_cell_length_b                   10.2004(12)
_cell_length_c                   12.373(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     680.7(2)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg 1992; Macicek & Yordanov 1992)'
_computing_data_reduction        'MOlEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1995)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/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  0.024
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            1625
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.685
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   'psi-scan (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.018
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.653
_refine_ls_extinction_coef       0.0002(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1473
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.077
_refine_ls_restrained_S_obs      1.117
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_gt           0.020
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0101P)^2^+0.5948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.047
_refine_ls_wR_factor_ref         0.043
_reflns_number_observed          1198
_reflns_number_total             1473
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            os1058.cif
_cod_data_source_block           psi
_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:

'_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0101P)^2^+0.5948P] 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^)+(0.0101P)^2^+0.5948P] 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      'P 21/c'
_cod_database_code               2009164
_cod_database_fobs_code          2009164