11,12,4''-Tri-<i>O</i>-methylazithromycin Monohydrate
Kamenar, B.; Košutić Hulita, N.; Vicković, I.; Kobrehel, G.; Lazarevski, G.; Acta Crystallographica Section C 52 (1996) 2566–2568; doi:10.1107/S0108270196005409

data_2005522
_publ_contact_author
;
      Prof Boris Kamenar
      Laboratory of General and Inorganic Chemistry
      Faculty of Science, University of Zagreb
      P.O.B. 153
      Ul. kralja Zvonimira 8
      10000 Zagreb, Croatia
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_publ_section_title
;
 11,12,4''-Tri-<i>O</i>-methylazithromycin Monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2566
_journal_page_last               2568
_journal_paper_doi               10.1107/S0108270196005409
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C41 H78 N2 O12, H2 O'
_chemical_formula_structural     '(C41 H78 N2 O12) (H2 O)'
_chemical_formula_sum            'C41 H80 N2 O13'
_chemical_formula_weight         809.09
_chemical_name_systematic
;
11,12,4"-tri-O-methylazithromycin monohydrate
;
_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_creation_method
'CSU program; J. Appl. Cryst. (1988). 27, 987-990'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.604(5)
_cell_length_b                   13.327(3)
_cell_length_c                   32.664(9)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      4
_cell_volume                     4616(3)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1992a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1992b)'
_computing_molecular_graphics    'ORTEP92 (Vickovi\'c, 1994)'
_computing_publication_material  'CSU (Vickovi\'c, 1988)'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Philips PW1100 updated by Stoe'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5012
_diffrn_reflns_theta_max         63.67
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.66
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      1.104
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.4(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.952
_refine_ls_goodness_of_fit_obs   1.316
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_restrained_S_obs      1.316
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_obs          0.0624
_refine_ls_shift/esd_max         -0.434
_refine_ls_shift/esd_mean        0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1389P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2176
_refine_ls_wR_factor_obs         0.1758
_reflns_number_observed          1757
_reflns_number_total             4261
_reflns_observed_criterion       I>2sigma(I)
_cod_data_source_file            ka1189.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1389P)^2^] where P=(Fo^2^+2Fc^2^)/3' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/[\s^2^(Fo^2^)+(0.1389P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2005522