Neutral and anionic phosphate-diesters as molecular templates for the encapsulation of a water dimer.
Gupta, Vivek; Santra, Biswajit; Mandal, Debdeep; Das, Shubhajit; Narayanan, Ramakirushnan Suriya; Kalita, Pankaj; Rao, D. Krishna; Schulzke, Carola; Pati, Swapan K.; Chandrasekhar, Vadapalli; Jana, Anukul; Chemical communications (Cambridge, England) 54 (2018) 11913–11916; doi:10.1039/c8cc07138a

data_7122386
_publ_section_title
;
 Neutral and anionic phosphate-diesters as molecular templates for the
 encapsulation of a water dimer.
;
_journal_issue                   84
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11913
_journal_page_last               11916
_journal_paper_doi               10.1039/c8cc07138a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C70 H62 O4 P, C6 H16 N, 2(C2 H3 N)'
_chemical_formula_sum            'C80 H84 N3 O4 P'
_chemical_formula_weight         1182.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-07-30 deposited with the CCDC.
2018-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.892(2)
_cell_angle_beta                 95.969(2)
_cell_angle_gamma                108.698(2)
_cell_formula_units_Z            2
_cell_length_a                   12.4315(3)
_cell_length_b                   12.5478(3)
_cell_length_c                   22.9017(5)
_cell_measurement_reflns_used    18969
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.8870
_cell_measurement_theta_min      2.8190
_cell_volume                     3360.96(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49656
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.638
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.564
_exptl_crystal_size_mid          0.369
_exptl_crystal_size_min          0.207
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         15378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.6338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12099
_reflns_number_total             15378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc07138a2.cif
_cod_data_source_block           aj0390
_cod_depositor_comments
'Adding full bibliography for 7122383--7122386.cif.'
_cod_database_code               7122386
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              33046
_shelx_hkl_checksum              8190