Fast and Accurate Quantum Crystallography: From Small to Large, from Light to Heavy.
Malaspina, Lorraine A.; Wieduwilt, Erna K.; Bergmann, Justin; Kleemiss, Florian; Meyer, Benjamin; Ruiz-López, Manuel F; Pal, Rumpa; Hupf, Emanuel; Beckmann, Jens; Piltz, Ross O.; Edwards, Alison J.; Grabowsky, Simon; Genoni, Alessandro; The journal of physical chemistry letters  (2019) 6973–6982; doi:10.1021/acs.jpclett.9b02646

data_8000306
_publ_section_title
;
 Fast and Accurate Quantum Crystallography: From Small to Large, from
 Light to Heavy.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              6973
_journal_page_last               6982
_journal_paper_doi               10.1021/acs.jpclett.9b02646
_journal_year                    2019
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C202 H315 N55 O64 S6'
_chemical_formula_sum            'C202 H315 N55 O64 S6'
_chemical_formula_weight         4730.4769
_chemical_name_common            Crambine
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2019-02-04T15:40:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90.47
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   40.824
_cell_length_b                   18.498
_cell_length_c                   22.371
_cell_measurement_reflns_used    489.969
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.021
_cell_measurement_theta_min      0.692
_cell_volume                     16893.169
_computing_cell_refinement       DENZO
_computing_data_collection       DENZO
_computing_data_reduction        DREAR
_computing_structure_refinement
'Tonto (Hirshfeld Atom Fit) 18.12.17 v. 2b3dd9c (Capelli, 2014) and ELMODB'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  '300-mm MarResearch imaging plate'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_source         'EMBL/DESY, HAMBURG - BW7A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.54000
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       75
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            489969
_diffrn_reflns_point_group_measured_fraction_full 0.514
_diffrn_reflns_point_group_measured_fraction_max 0.499
_diffrn_reflns_theta_full        18.905
_diffrn_reflns_theta_max         30.021
_diffrn_reflns_theta_min         0.692
_exptl_absorpt_coefficient_mu    0.06
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.93
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5040
_platon_squeeze_details
;
        TITL 0001
        CELL   40.8240   18.4980   22.3710     90.00     90.47     90.00
        SPGR P21
        C101 0.843 0.583 0.292 !      12.95 eA-3
        C102 0.832 0.195 0.264 !      12.46 eA-3
        C103 0.212 0.148 0.971 !      12.26 eA-3
        C104 0.156 0.974 0.216 !      11.27 eA-3
        C105 0.773 0.168 0.221 !      11.08 eA-3
        C106 0.217 0.106 0.768 !      10.69 eA-3
        C107 0.764 0.472 0.640 !       9.73 eA-3
        C108 0.998 0.981 0.211 !       9.71 eA-3
        C109 0.778 0.476 0.768 !       9.61 eA-3
        C110 0.839 0.271 0.373 !       9.54 eA-3
        C111 0.691 0.940 0.220 !       8.67 eA-3
        C112 0.238 0.776 0.875 !       8.64 eA-3
        C113 0.241 0.992 0.819 !       8.37 eA-3
        C114 0.206 0.883 0.946 !       8.30 eA-3
        C115 0.398 0.428 0.524 !       8.16 eA-3
        C116 0.303 0.292 0.163 !       7.83 eA-3
        C117 0.794 0.707 0.140 !       7.68 eA-3
        C118 0.236 0.014 0.949 !       7.46 eA-3
        C119 0.684 0.605 0.739 !       6.67 eA-3
        C120 0.196 0.878 0.791 !       6.42 eA-3
        C121 0.709 0.517 0.575 !       6.00 eA-3
        C122 0.259 0.234 0.023 !       5.95 eA-3
        C123 0.270 0.360 0.962 !       5.92 eA-3
        C124 0.457 0.392 0.560 !       5.87 eA-3
        C125 0.981 0.879 0.405 !       5.73 eA-3
        C126 0.992 0.103 0.493 !       5.22 eA-3
        C127 0.371 0.111 0.556 !       5.20 eA-3
        C128 0.526 0.517 0.604 !       5.18 eA-3
        C129 0.671 0.621 0.538 !       5.10 eA-3
        C130 0.140 0.947 0.734 !       5.03 eA-3
        C131 0.002 0.609 0.737 !       4.94 eA-3
        C132 0.750 0.816 0.149 !       4.83 eA-3
        C133 0.941 0.884 0.514 !       4.75 eA-3
        C134 0.857 0.360 0.562 !       4.73 eA-3
        C135 0.354 0.150 0.354 !       4.68 eA-3
        C136 0.974 0.490 0.571 !       4.59 eA-3
        C137 0.300 0.937 0.805 !       4.31 eA-3
        Q138 0.363 0.101 0.579 !       4.23 eA-3
        C139 0.482 0.753 0.844 !       3.96 eA-3
        Q140 0.703 0.346 0.015 !       3.93 eA-3
        C141 0.014 0.225 0.195 !       3.90 eA-3
        C142 0.632 0.213 0.928 !       3.73 eA-3
        C143 0.318 0.465 0.947 !       3.59 eA-3
        C144 0.399 0.512 0.151 !       3.51 eA-3
        C145 0.682 0.879 0.929 !       3.48 eA-3
        C146 0.532 0.875 0.454 !       3.32 eA-3
        C147 0.091 0.510 0.623 !       3.28 eA-3
        C148 0.012 0.685 0.484 !       3.27 eA-3
        Q149 0.511 0.484 0.611 !       3.25 eA-3
        C150 0.953 0.320 0.360 !       3.21 eA-3
        C151 0.740 0.535 0.554 !       3.17 eA-3
        C152 0.891 0.358 0.349 !       3.17 eA-3
        C153 0.609 0.548 0.431 !       3.16 eA-3
        Q154 0.700 0.729 0.186 !       3.09 eA-3
        Q155 0.688 0.355 0.005 !       3.03 eA-3
        C156 0.950 0.858 0.536 !       3.00 eA-3
        C157 0.485 0.018 0.532 !       2.95 eA-3
        C158 0.531 0.290 0.923 !       2.95 eA-3
        C159 0.950 0.249 0.499 !       2.94 eA-3
        Q160 0.011 0.027 0.413 !       2.93 eA-3
        C161 0.948 0.210 0.438 !       2.88 eA-3
        Q162 0.169 0.733 0.609 !       2.87 eA-3
        C163 0.651 0.586 0.623 !       2.86 eA-3
        C164 0.641 0.399 0.244 !       2.84 eA-3
        C165 0.327 0.443 0.898 !       2.83 eA-3
        C166 0.922 0.387 0.546 !       2.83 eA-3
        C167 0.064 0.623 0.682 !       2.82 eA-3
        Q168 0.340 0.504 0.101 !       2.77 eA-3
        C169 0.473 0.822 0.093 !       2.73 eA-3
        C170 0.007 0.917 0.602 !       2.72 eA-3
        C171 0.611 0.772 0.710 !       2.71 eA-3
        Q172 0.491 0.037 0.383 !       2.71 eA-3
        C173 0.356 0.085 0.777 !       2.70 eA-3
        C174 0.886 0.367 0.378 !       2.70 eA-3
        C175 0.492 0.986 0.063 !       2.68 eA-3
        C176 0.478 0.728 0.878 !       2.68 eA-3
        C177 0.321 0.420 0.116 !       2.68 eA-3
        C178 0.051 0.945 0.494 !       2.68 eA-3
        Q179 0.855 0.614 0.275 !       2.65 eA-3
        Q180 0.183 0.526 0.626 !       2.62 eA-3
        C181 0.453 0.897 0.016 !       2.61 eA-3
        C182 0.633 0.746 0.835 !       2.61 eA-3
        Q183 0.197 0.156 0.985 !       2.61 eA-3
        C184 0.277 0.995 0.408 !       2.61 eA-3
        C185 0.472 0.013 0.733 !       2.61 eA-3
        C186 0.488 0.777 0.828 !       2.60 eA-3
        C187 0.997 0.575 0.515 !       2.60 eA-3
        Q188 0.016 0.085 0.269 !       2.60 eA-3
        C189 0.008 0.935 0.585 !       2.60 eA-3
        C190 0.367 0.994 0.579 !       2.60 eA-3
        C191 0.773 0.364 0.067 !       2.59 eA-3
        C192 0.403 0.914 0.075 !       2.59 eA-3
        C193 0.558 0.610 0.085 !       2.59 eA-3
        C194 0.778 0.695 0.157 !       2.59 eA-3
        C195 0.238 0.018 0.343 !       2.58 eA-3
        C196 0.708 0.691 0.183 !       2.58 eA-3
        C197 0.360 0.982 0.916 !       2.56 eA-3
        C198 0.975 0.858 0.412 !       2.55 eA-3
        C199 0.171 0.979 0.189 !       2.54 eA-3
;
_refine_diff_density_max         1.467795
_refine_diff_density_min         -0.768130
_refine_diff_density_rms         0.059224
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.59(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.2369
_refine_ls_goodness_of_fit_gt    2.2369
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2814
_refine_ls_number_parameters     2965
_refine_ls_number_reflns         96139
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/\s(F)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0843
_refine_ls_wR_factor_gt          0.0843
_reflns_Friedel_coverage         0
_reflns_Friedel_fraction_full    0
_reflns_Friedel_fraction_max     0
_reflns_number_gt                96139
_reflns_number_total             112233
_reflns_threshold_expression     'F>0 & F/u(F)>3.0 & |F_calc|>10^-3'
_cod_data_source_file            1EJG.cif
_cod_data_source_block           1EJG_054_HAR-ELMO
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        16893.16859
_cod_original_sg_symbol_Hall     'p 2yb'
_cod_original_sg_symbol_H-M      'p 1 21 1'
_cod_database_code               8000306
_refine_ls_coordinate_system     cartesian
_refine_ls_svd_threshold         0.1E-02
_platon_squeeze_void_probe_radius 1.2