Charge-density distribution in potassium dihydrogen phosphoglycolate – a comparison of phosphate and phosphonate groups
Mermer, Adrian; Starynowicz, Przemysław; Acta Crystallographica Section B 68 (2012) 625–635; doi:10.1107/S0108768112040724

data_2105299
_publ_section_title
;
 Charge-density distribution in potassium dihydrogen phosphoglycolate -- a
 comparison of phosphate and phosphonate groups
;
_journal_coeditor_code           PI5011
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              625
_journal_page_last               635
_journal_paper_doi               10.1107/S0108768112040724
_journal_volume                  68
_journal_year                    2012
_chemical_formula_sum            'C2 H4 K O6 P'
_chemical_formula_weight         194.12
_chemical_name_common            'potassium hydrogen phosphoglycolate'
_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'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '27-Jun-06 T17:55:42-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 100.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.842(3)
_cell_length_b                   4.577(3)
_cell_length_c                   8.560(3)
_cell_measurement_reflns_used    12001
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      75.8451
_cell_measurement_theta_min      4.8269
_cell_volume                     302.5(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.1020
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30943
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         75.8451
_diffrn_reflns_theta_min         4.8269
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.131
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.4124
_exptl_crystal_size_mid          0.1207
_exptl_crystal_size_min          0.0604
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6206
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.037
_reflns_number_gt                8150
_reflns_number_total             10634
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            pi5011.cif
_cod_data_source_block           I
_cod_database_code               2105299