A Hemimethyl-Substituted Cucurbit[7]uril Derived from 3α-Methyl-glycoluril.
Zhao, Wen-Xuan; Wang, Chuan-Zeng; Chen, Li-Xia; Cong, Hang; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Huang, Ying; Tao, Zhu; Zhu, Qian-Jiang; Organic letters 17 (2015) 5072–5075; doi:10.1021/acs.orglett.5b02588

data_1555356
_publ_section_title
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 A Hemimethyl-Substituted Cucurbit[7]uril Derived from
 3\a-Methyl-glycoluril.
;
_journal_issue                   20
_journal_name_full               'Organic letters'
_journal_page_first              5072
_journal_page_last               5075
_journal_paper_doi               10.1021/acs.orglett.5b02588
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C98 H156 Cd4 Cl14 Lu2 N56 O62'
_chemical_formula_weight         4406.63
_chemical_name_common            ZWX
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   35.112(2)
_cell_length_b                   12.3662(5)
_cell_length_c                   19.6459(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8530.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17543
_diffrn_reflns_theta_full        66.75
_diffrn_reflns_theta_max         66.75
_diffrn_reflns_theta_min         3.38
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.928
_exptl_absorpt_correction_T_max  0.2818
_exptl_absorpt_correction_T_min  0.2049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_platon_squeeze_details
'                                                        '
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      2.715
_refine_ls_R_factor_all          0.1815
_refine_ls_R_factor_gt           0.1322
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2850P)^2^+-0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3694
_refine_ls_wR_factor_ref         0.4214
_reflns_number_gt                3874
_reflns_number_total             7806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02588_si_002.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1555356