An experimental charge density of HEPES
Śledź, Paweł; Kamiński, Radosław; Chruszcz, Maksymilian; Zimmerman, Matthew D.; Minor, Wladek; Woźniak, Krzysztof; Acta Crystallographica Section B 66 (2010) 482–492; doi:10.1107/S0108768110023025

data_2104794
_publ_section_title
;
 An experimental charge density of HEPES
;
_journal_coeditor_code           PI5006
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              482
_journal_page_last               492
_journal_paper_doi               10.1107/S0108768110023025
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C8 H18 N2 O4 S'
_chemical_formula_sum            'C8 H18 N2 O4 S'
_chemical_formula_weight         238.31
_chemical_melting_point          ?
_chemical_name_common            HEPES
_chemical_name_systematic
; 
 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.3222(2)
_cell_length_b                   9.5441(2)
_cell_length_c                   27.0123(6)
_cell_measurement_reflns_used    2838
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.5174
_cell_measurement_theta_min      2.875
_cell_measurement_wavelength     0.71073
_cell_volume                     2145.53(8)
_computing_cell_refinement       'Bruker APEX2 software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction
;
 SAINT intergration software, Bruker AXS
 SORTAV, R. H. Blessing, Acta Cryst., 1995, A51, 33
;
_computing_structure_refinement
;
 SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112
 XD2006, A. Volkov et al., 2006
;
_computing_structure_solution
;
 SHELXS-97, G. M. Sheldrick, Acta. Cryst., 2008, A64, 112
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEXII CCD camera'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_type       'X-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.926323E-1
_diffrn_orient_matrix_UB_12      0.429547E-1
_diffrn_orient_matrix_UB_13      0.180467E-1
_diffrn_orient_matrix_UB_21      -0.740642E-1
_diffrn_orient_matrix_UB_22      -0.300876E-1
_diffrn_orient_matrix_UB_23      -0.271442E-1
_diffrn_orient_matrix_UB_31      -0.192994E-1
_diffrn_orient_matrix_UB_32      -0.907066E-1
_diffrn_orient_matrix_UB_33      0.175499E-1
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            183825
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R. H. Blessing, Cryst. Rev., 1987, 1, 3
 R. H. Blessing, J. Appl. Cryst., 1989, 22, 396
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         55.849
_diffrn_reflns_theta_min         1.508
_diffrn_source                   'rotating-anode X-ray source'
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R. H. Blessing, Acta Cryst., 1995, A51, 33
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unspecified
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.023
_refine_ls_R_Fsqd_factor         0.027
_refine_ls_shift/su_max          0.00001
_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         0.048
_reflns_number_gt                9205
_reflns_number_total             14200
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pi5006.cif
_cod_data_source_block           HEPES_XD
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               2104794