[1‒9-NαC]-Linusorb B3 (cyclolinopeptide A) acetonitrile disolvate
Chitanda, Jackson Mulenga; Zhu, Jianfeng; Mausberg, Philip; Burnett, Peta-Gaye Gillian; Reaney, Martin J. T.; IUCrData 1 (2016) x161706–; doi:10.1107/S2414314616017065

data_1544527
_publ_section_title
;
 [1--9-N\aC]-Linusorb B3 (cyclolinopeptide A) acetonitrile disolvate
;
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161706
_journal_paper_doi               10.1107/S2414314616017065
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C57 H85 N9 O9, 2C2 H3 N'
_chemical_formula_moiety         'C57 H85 N9 O9, 2(C2 H3 N)'
_chemical_formula_sum            'C61 H91 N11 O9'
_chemical_formula_weight         1122.44
_chemical_name_common
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Cyclolinopeptide acetonitrile disolvate
;
_chemical_name_systematic
'Cyclo-(prolyl-prolyl-phenylalanyl-phenylalanyl-leucyl-isoleucyl-isoleucylleucyl-valyl) acetonitrile disolvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           <i>SHELXL2014</i>/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6524(6)
_cell_length_b                   22.6947(13)
_cell_length_c                   29.0945(17)
_cell_measurement_reflns_used    9122
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      2.47
_cell_volume                     6373.4(7)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            47444
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.350
_diffrn_reflns_theta_min         2.469
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       rod
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.305
_refine_ls_abs_structure_details
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Flack <i>x</i> determined using 3356 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.16(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         11348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0949P)^2^+1.8264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                9085
_reflns_number_total             11348
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4085sup1.cif
_cod_data_source_block           I
_cod_database_code               1544527
_shelx_estimated_absorpt_t_min   0.720
_shelx_estimated_absorpt_t_max   0.963
_shelx_hkl_checksum              98568
_shelx_res_checksum              32789
_cod_database_fobs_code 1544527