Ceramide-mediated transport of chloride and bicarbonate across phospholipid membranes.
Harrell, Jr, William A; Bergmeyer, Marie Liesel; Zavalij, Peter Y.; Davis, Jeffery T.; Chemical communications (Cambridge, England) 46 (2010) 3950–3952; doi:10.1039/c0cc00493f

data_7105624
_publ_section_title
;
 Ceramide-mediated transport of chloride and bicarbonate across
 phospholipid membranes.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3950
_journal_page_last               3952
_journal_paper_doi               10.1039/c0cc00493f
_journal_volume                  46
_journal_year                    2010
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C23 H43 N O3'
_chemical_formula_sum            'C23 H43 N O3'
_chemical_formula_weight         381.58
_chemical_name_common            'Isopropylidine C2 Ceramide'
_chemical_name_systematic
;
Isopropylidine C2 Ceramide
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                87.563(2)
_cell_angle_beta                 82.486(2)
_cell_angle_gamma                88.842(2)
_cell_formula_units_Z            4
_cell_length_a                   8.9474(16)
_cell_length_b                   9.1515(16)
_cell_length_c                   29.391(5)
_cell_measurement_reflns_used    11982
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.3
_cell_volume                     2383.5(7)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      610,610,610,1200,1200
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.1118110
_diffrn_orient_matrix_UB_12      -0.0006371
_diffrn_orient_matrix_UB_13      0.0001449
_diffrn_orient_matrix_UB_21      0.0123522
_diffrn_orient_matrix_UB_22      0.0414089
_diffrn_orient_matrix_UB_23      -0.0322865
_diffrn_orient_matrix_UB_31      0.0075587
_diffrn_orient_matrix_UB_32      -0.1012400
_diffrn_orient_matrix_UB_33      -0.0117139
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30116
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.10
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_id                'Davis/Harrell isopropylidine C2 Ceramide 150K'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.02P)^2^+3.17P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1290
_reflns_Friedel_coverage         0
_reflns_number_gt                6931
_reflns_number_total             8310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00493f.txt
_cod_data_source_block           1793
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7105624
_diffrn_measurement_frame_width-ccd -0.30
_diffrn_measurement_total_frames-ccd 4230
_diffrn_measurement_frame_time-ccd 40
_diffrn_measurement_total_time-ccd 54.0
_diffrn_detector_distance-ccd    6.000
_diffrn_measurement_frame_size-ccd 512