Clarithromycin hydrochloride 3.5-hydrate
Parvez, Masood; Arayne, M. Saeed; Sabri, Rizwana; Sultana, Najma; 6-O-Methylerythromycin A Hydrochloride 3.5 Hydrate; Acta Crystallographica Section C 56 (2000) e398–e399; doi:10.1107/S0108270100010490

data_2011359
_publ_section_title
;
 Clarithromycin hydrochloride 3.5-hydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e398
_journal_page_last               e399
_journal_paper_doi               10.1107/S0108270100010490
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C38 H70 N O13 1+, Cl 1-, 3.5H2 O'
_chemical_formula_moiety         'C38 H70 N O13 1+, Cl 1-, 3.5H2 O'
_chemical_formula_sum            'C38 H77 Cl N O16.5'
_chemical_formula_weight         847.46
_chemical_name_common            'Clarithromycin Hydrochloride 3.5 Hydrate'
_chemical_name_systematic
'6-O-Methylerythromycin A Hydrochloride 3.5 Hydrate'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.409(2)
_cell_length_b                   16.489(3)
_cell_length_c                   19.267(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      20.0
_cell_volume                     4577.6(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  SHELXTL97
_computing_structure_refinement  'SHELXTL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .062
_diffrn_reflns_av_sigmaI/netI    .057
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8735
_diffrn_reflns_theta_max         68.0
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        12.6
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.30
_exptl_absorpt_correction_T_max  .66
_exptl_absorpt_correction_T_min  .56
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (3 reflections; North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .35
_refine_diff_density_max         .20
_refine_diff_density_min         -.25
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         8291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          .109
_refine_ls_R_factor_gt           .058
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.047P)^2^+3.56P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .150
_reflns_number_gt                5541
_reflns_number_total             8291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0001.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-03-27

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C38 H77 Cl N O16.50'
_cod_database_code               2011359
_cod_database_fobs_code          2011359