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_2009467
_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         'Zn 2+ , 2C2 H4 O6 P 1- , 2H2 O'
_chemical_formula_sum            'C4 H12 O14 P2 Zn'
_chemical_formula_weight         411.45
_chemical_name_systematic
;
zinc(II) bis(phosphoglycolate) dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                79.06(4)
_cell_angle_beta                 87.52(5)
_cell_angle_gamma                85.15(6)
_cell_formula_units_Z            1
_cell_length_a                   5.215(4)
_cell_length_b                   5.223(3)
_cell_length_c                   11.935(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      9
_cell_volume                     317.9(3)
_computing_data_collection       'Kuma KM-4 software 1989'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device
'Kuma KM4 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           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2074
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.32
_exptl_absorpt_correction_T_max  1.085
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.149(3)
_exptl_crystal_description       'platy shape'
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.65
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    7
_refine_ls_number_parameters     122
_refine_ls_number_reflns         1352
_refine_ls_R_factor_obs          0.0327
_refine_ls_shift/esd_max         0.034
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.00027F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0453
_reflns_number_observed          1513
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            mu1054.cif
_cod_data_source_block           C4H12O14P2Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[\s^2^(F~o~) +
0.00027F~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~) + 0.00027F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        317.9(4)
_cod_original_formula_sum        'C4 H12 O14 P2 Zn1'
_cod_database_code               2009467