Zinc(II) bis(phosphoglycolate) dihydrate and calcium bis(phosphoglycolate) dihydrate
Lis, Tadeusz; Acta Crystallographica Section C 50 (1994) 181–185; doi:10.1107/S0108270193007711

data_2009468
_publ_section_title
;
 Zinc(II) bis(phosphoglycolate) dihydrate and calcium
 bis(phosphoglycolate) dihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              181
_journal_page_last               185
_journal_paper_doi               10.1107/S0108270193007711
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         '[Ca (C2 H4 O6 P)2 ] , 2H2 O'
_chemical_formula_sum            'C4 H12 Ca O14 P2'
_chemical_formula_weight         386.16
_chemical_name_systematic
;
calcium bis(phosphoglycolate) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.42(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.431(3)
_cell_length_b                   21.300(9)
_cell_length_c                   8.838(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1398.8(11)
_computing_data_collection       'Kuma KM-4 software 1989'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device
'Kuma KM-4 automated four-circle \k-axis diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2987
_diffrn_reflns_theta_max         75
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.81
_exptl_absorpt_correction_T_max  1.289
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.833(2)
_exptl_crystal_description       'platy shape'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.54
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2223
_refine_ls_R_factor_obs          0.0418
_refine_ls_shift/esd_max         0.15
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0015F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0678
_reflns_number_observed          2302
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            mu1054.cif
_cod_data_source_block           C4H12O14P2Ca
_cod_depositor_comments
;

    Replacing symmetry operator '0.5-x,0.5-y,z' -> '0.5-x,0.5+y,-z'
    because:

    a) Old symmetry operators constituted 'P m a n' spacegroup, which is
       different from the one that is specified by publication authors;

    b) Reconstruction of cell contents using old symmetry operators
       resulted in steric clashes;

    c) '0.5-x,0.5+y,-z' is symmetry operator of 'P 1 21/a 1' spacegroup
       and is missing in _symmetry_equiv_pos_as_xyz loop;

    d) After the replacement the contents of reconstructed cell matches
       formula 'C4 H12 Ca O14 P2', which is given by publication authors.

    Andrius Merkys
    2014-06-18

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F~o~) +
0.0015F~o~^2^]' 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^(F~o~) + 0.0015F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1398.8(12)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C4 H12 Ca1 O14 P2'
_cod_database_code               2009468