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

data_2003483
_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         '3C6 H14 N 1+ , (C2 H2 O6 P) 3- , 3H2 O'
_chemical_formula_sum            'C20 H50 N3 O9 P'
_chemical_formula_weight         507.60
_chemical_name_systematic
;
tris(cyclohexylammonium) phosphoglycolate trihydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.512(9)
_cell_length_b                   19.613(9)
_cell_length_c                   6.201(3)
_cell_measurement_reflns_used    '40 [25]'
_cell_measurement_temperature    '85(2) [299(1)]'
_cell_measurement_theta_max      '15 [15]'
_cell_measurement_theta_min      '10 [9]'
_cell_volume                     2738(2)
_computing_cell_refinement       'Kuma KM-4 User's Guide (Kuma, 1987)'
_computing_data_collection       'Kuma KM-4 User's Guide (Kuma, 1987)'
_computing_data_reduction        'Kuma KM-4 User's Guide (Kuma, 1987)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      85(2)
_diffrn_measurement_device       'Kuma KM-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     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2941
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231(2)
_exptl_crystal_description       'needle like'
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_ls_abs_structure_details 'Flack, H. D. (1983). Acta Cryst. A39, 876-'
_refine_ls_abs_structure_Flack   -0.04(22)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         2157
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_obs          0.0431
_refine_ls_shift/esd_max         0.078
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(F~o~^2^) + (0.0648P)^2^ + 2.69P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1157
_reflns_number_observed          2157
_reflns_number_total             2941
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1147.cif
_cod_data_source_block           2
_cod_original_cell_volume        '2737.9(21) [2867(6)]'
_cod_database_code               2003483