Structural Correspondence of the Oriented Attachment Growth Mechanism of Crystals of the Pharmaceutical Dirithromycin.
Liang, Zuozhong; Wang, Yuan; Wang, Wei; Han, Xianglong; Chen, Jian-Feng; Xue, Chunyu; Zhao, Hong; Langmuir : the ACS journal of surfaces and colloids 31 (2015) 13802–13812; doi:10.1021/acs.langmuir.5b02901

data_4513732
_publ_section_title
;
 Structural Correspondence of the Oriented Attachment Growth Mechanism of
 Crystals of the Pharmaceutical Dirithromycin.
;
_journal_issue                   51
_journal_name_full
'Langmuir : the ACS journal of surfaces and colloids'
_journal_page_first              13802
_journal_page_last               13812
_journal_paper_doi               10.1021/acs.langmuir.5b02901
_journal_volume                  31
_journal_year                    2015
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C42 H78 N2 O14, C3 H7 N O'
_chemical_formula_sum            'C45 H85 N3 O15'
_chemical_formula_weight         908.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-12-29
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.890(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3719(8)
_cell_length_b                   11.6958(5)
_cell_length_c                   14.695(3)
_cell_measurement_reflns_used    7769
_cell_measurement_temperature    100.3
_cell_measurement_theta_max      29.4909
_cell_measurement_theta_min      3.0468
_cell_volume                     2461.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      100.3
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -29.00   56.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   37.0000 -120.0000 85

  2 omega  -35.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210  -37.0000  -30.0000 27

  3 omega  -15.00   17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210 -105.0000  -68.0000 32

  4 omega    0.00   83.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000 -120.0000 83

  5 omega  -44.00  -17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000   60.0000 27

  6 omega    3.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000   60.0000 27

  7 omega   -5.00   28.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -77.0000   60.0000 33

  8 omega  -50.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772  -37.0000  120.0000 87

  9 omega   16.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5772   37.0000  -60.0000 72
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0028422000
_diffrn_orient_matrix_UB_12      0.0555125000
_diffrn_orient_matrix_UB_13      0.0192976000
_diffrn_orient_matrix_UB_21      0.0266739000
_diffrn_orient_matrix_UB_22      0.0186778000
_diffrn_orient_matrix_UB_23      -0.0355839000
_diffrn_orient_matrix_UB_31      -0.0415952000
_diffrn_orient_matrix_UB_32      0.0156086000
_diffrn_orient_matrix_UB_33      -0.0265476000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23039
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1.2(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         9659
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                8421
_reflns_number_total             9659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            la5b02901_si_002.cif
_cod_data_source_block           exp_2720
_cod_depositor_comments          'Adding full bibliography for 4513732.cif.'
_cod_database_code               4513732
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32