Validation of experimental charge densities: refinement of the macrolide antibiotic roxithromycin
Holstein, J. J.; Luger, P.; Kalinowski, R.; Mebs, S.; Paulman, C.; Dittrich, B.; Acta Crystallographica Section B 66 (2010) 568–577; doi:10.1107/S0108768110026480

data_2017775
_publ_section_title
;
 Validation of experimental charge densities: refinement of the macrolide
 antibiotic roxithromycin
;
_journal_coeditor_code           GW5005
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              568
_journal_page_last               577
_journal_paper_doi               10.1107/S0108768110026480
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C41 H76 N2 O15,  0.88(H2 O)'
_chemical_formula_sum            'C41 H77.77 N2 O15.88'
_chemical_formula_weight         852.96
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4.0
_cell_length_a                   11.624(2)
_cell_length_b                   16.748(3)
_cell_length_c                   24.018(5)
_cell_measurement_reflns_used    474571
_cell_measurement_temperature    100
_cell_measurement_theta_max      38.49
_cell_measurement_theta_min      0
_cell_volume                     4675.8(15)
_computing_molecular_graphics    'Koritsanszky et al, (2003)'
_computing_publication_material  'Koritsanszky et al, (2003)'
_computing_structure_refinement  'Koritsanszky et al, (2003)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type
'Huber Kappa diffractometer with marCCD 165 detector'
_diffrn_measurement_method       '\f scans with two different \w settings'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.5600
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            474571
_diffrn_reflns_theta_full        38.4
_diffrn_reflns_theta_max         38.49
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1859.10
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.5901
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         26324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
     calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0168
_reflns_number_gt                26324
_reflns_number_total             28457
_reflns_threshold_expression     F>3(\s)F
_cod_data_source_file            gw5005.cif
_cod_data_source_block           roxi
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C41 H77.77 N2 O15.88 '
_cod_database_code               2017775
_cod_database_fobs_code          2017775