Calcium <small>D</small>-3-Phosphoglycerate Tetrahydrate at 85K
Jerzykiewicz, Lucjan B.; Lis, T.; Acta Crystallographica Section C 53 (1997) 1249–1251; doi:10.1107/S0108270197005143

data_2006516
_publ_section_title
;
 Calcium <small>D</small>-3-Phosphoglycerate Tetrahydrate at 85K
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1249
_journal_page_last               1251
_journal_paper_doi               10.1107/S0108270197005143
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'Ca 2+, (C3 H5 O7 P1) 2-, 4H2 O'
_chemical_formula_sum            'C3 H13 Ca O11 P'
_chemical_formula_weight         296.18
_chemical_name_systematic
;
calcium D-3-phoshoglycerate tetrahydrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.76(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.751(2)
_cell_length_b                   7.718(3)
_cell_length_c                   12.469(4)
_cell_measurement_reflns_used    70
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     539.8(3)
_computing_cell_refinement       'Kuma KM4 Software'
_computing_data_collection       'Kuma KM4 Software (Kuma Diffraction, 1989)'
_computing_data_reduction        'Kuma KM4 Software'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measurement_device
'Kuma KM4 computer-controlled four-circle \w/2\q diffractometer'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0180
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4382
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.822(2)
_exptl_crystal_density_meas      1.808
_exptl_crystal_density_meas_temp 295(2)
_exptl_crystal_density_method
'flotation in C~2~H~5~I/CCl~4~   at room temperature'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.35
_refine_ls_abs_structure_details 'based on known stereochemistry at C(3)'
_refine_ls_abs_structure_Flack   '-0.03(2) (Flack, 1983)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_restrained_S_obs      1.078
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_obs          .0227
_refine_ls_shift/esd_max         -0.283
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0567
_refine_ls_wR_factor_obs         .0550
_reflns_number_observed          3674
_reflns_number_total             3910
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1266.cif
_cod_data_source_block           I
_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:

Tag '_exptl_crystal_density_meas' value '1.808 at room temperature'
was modified to '1.808'. New tag '_exptl_crystal_density_meas_temp'
was created. The value of new tag set to - '295(2)'.

Automatic conversion script
Id: cif_fix_values 3130 2015-03-20 13:55:49Z robertas 
;
_cod_original_cell_volume        539.8(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2006516