Tripotassium Phosphoglycolate Dihydrate and Tris(cyclohexylammonium) Phosphoglycolate Trihydrate
Lis, T.; Acta Crystallographica Section C 51 (1995) 997–1001; doi:10.1107/S0108270194011297

data_2003482
_publ_section_title
;
 Tripotassium Phosphoglycolate Dihydrate and Tris(cyclohexylammonium)
 Phosphoglycolate Trihydrate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              997
_journal_page_last               1001
_journal_paper_doi               10.1107/S0108270194011297
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '3K 1+ , (C2 H2 O6 P) 3- , 2H2 O'
_chemical_formula_sum            'C2 H6 K3 O8 P'
_chemical_formula_weight         306.34
_chemical_name_systematic
;
tripotassium 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                87.77(5)
_cell_angle_beta                 79.45(5)
_cell_angle_gamma                82.03(4)
_cell_formula_units_Z            2
_cell_length_a                   7.296(4)
_cell_length_b                   7.451(3)
_cell_length_c                   9.333(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      11
_cell_volume                     493.9(4)
_computing_cell_refinement
' XTL/XTLE Structure Determination System (Syntex, 1976)'
_computing_data_collection
' XTL/XTLE Structure Determination System (Syntex, 1976)'
_computing_data_reduction
' XTL/XTLE Structure Determination System (Syntex, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Syntex P2~1~ four-circle 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  0.015
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3002
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.558
_exptl_absorpt_correction_T_max  1.051
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_type   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.060(3)
_exptl_crystal_density_meas      2.02
_exptl_crystal_density_method    'flotation in C~2~H~4~Br~2~/CCl~4~'
_exptl_crystal_description       'large thick plates'
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2367
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0263
_refine_ls_shift/esd_max         0.12
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.041P)^2^ + 0.11P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.0665
_reflns_number_observed          2450
_reflns_number_total             2902
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            mu1147.cif
_cod_data_source_block           1
_cod_database_code               2003482