Chelate effects in sulfate binding by amide/urea-based ligands.
Jia, Chuandong; Wang, Qi-Qiang; Begum, Rowshan Ara; Day, Victor W.; Bowman-James, Kristin; Organic & biomolecular chemistry 13 (2015) 6953–6957; doi:10.1039/c5ob00618j

data_7157218
_publ_section_title
;
 Chelate effects in sulfate binding by amide/urea-based ligands.
;
_journal_issue                   25
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              6953
_journal_page_last               6957
_journal_paper_doi               10.1039/c5ob00618j
_journal_volume                  13
_journal_year                    2015
_chemical_formula_sum            'C57 H109 N11 O8 S'
_chemical_formula_weight         1108.61
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'C 1'
_space_group_name_H-M_alt        'C 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-26 deposited with the CCDC.
2015-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.050(2)
_cell_angle_beta                 105.800(2)
_cell_angle_gamma                89.986(2)
_cell_formula_units_Z            6
_cell_length_a                   59.086(2)
_cell_length_b                   9.0002(4)
_cell_length_c                   18.4644(6)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.15
_cell_measurement_theta_min      3.11
_cell_volume                     9448.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -70
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            61879
_diffrn_reflns_point_group_measured_fraction_full 0.872
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         69.390
_diffrn_reflns_theta_min         1.554
_diffrn_source                   'Bruker MicroStar microfocus rotating anode'
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       Needle
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
; 
 Flack x determined using 6144 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.021(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2086
_refine_ls_number_reflns         23820
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+3.6486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_full    0.753
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                21927
_reflns_number_total             23820
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ob00618j2.cif
_cod_data_source_block           q73c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_space_group_crystal_system' value 'Triclinic' was changed
to 'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        9448.2(6)
_cod_original_sg_number          0
_cod_database_code               7157218
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.982
_shelxl_version_number           2013-4
_shelx_res_checksum              69364