Non-merohedral twinning: from minerals to proteins
Sevvana, Madhumati; Ruf, Michael; Usón, Isabel; Sheldrick, George M.; Herbst-Irmer, Regine; Acta Crystallographica Section D Structural Biology 75 (2019) –; doi:10.1107/S2059798319010179

data_2108535
_publ_section_title
;
 Non-merohedral twinning: from minerals to proteins
;
_journal_issue                   12
_journal_name_full
'Acta Crystallographica Section D Structural Biology'
_journal_paper_doi               10.1107/S2059798319010179
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'C33 H54 O Ti Zr'
_chemical_formula_weight         605.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 94.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.627(2)
_cell_length_b                   15.358(2)
_cell_length_c                   23.033(3)
_cell_measurement_reflns_used    3587
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.551
_cell_measurement_theta_min      2.215
_cell_volume                     3042.5(9)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       SMART
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT(G.M.Sheldrick,Acta Cryst.(2015)A71,3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            65953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         1.326
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_correction_T_min  0.603490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2012/, 2012'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       plates
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.386
_refine_ls_abs_structure_details
;
 Flack x determined using 3925 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         11172
_refine_ls_number_restraints     980
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0317P)^2^+1.3004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                9481
_reflns_number_total             11172
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rr5182sup1.cif
_cod_data_source_block           zrti_4
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               2108535
_shelx_hkl_checksum              2918
_shelx_res_checksum              61868
_cod_database_fobs_code 2108535