Coordination chemistry effects of the space-demanding solvent molecule <i>N</i>,<i>N</i>'-dimethylpropyleneurea.
Lundberg, Daniel; Lindqvist-Reis, Patric; Łyczko, Krzysztof; Eriksson, Lars; Persson, Ingmar; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1817–1832; doi:10.1039/d3dt03193d

data_7714708
_publ_section_title
;
 Coordination chemistry effects of the space-demanding solvent molecule
 <i>N</i>,<i>N</i>'-dimethylpropyleneurea.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1817
_journal_page_last               1832
_journal_paper_doi               10.1039/d3dt03193d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C36 H72 N12 O6 Sc, 3(I)'
_chemical_formula_sum            'C36 H72 I3 N12 O6 Sc'
_chemical_formula_weight         1194.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-18 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.590(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.9413(10)
_cell_length_b                   12.0708(10)
_cell_length_c                   17.9935(16)
_cell_measurement_reflns_used    5990
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.02
_cell_volume                     2592.6(4)
_computing_cell_refinement       'Bruker SMART and SAINT (1998b)'
_computing_data_collection       'Bruker SMART (1998b)'
_computing_data_reduction        'Bruker SAINT (1998b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17098
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.021
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  0.5446
_exptl_absorpt_correction_T_min  0.4699
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
Bruker SADABS (1998c) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0337
_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^)+(0.0526P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3055
_reflns_number_total             4932
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03193d2.cif
_cod_data_source_block           Sc_dmpu6_I3
_cod_depositor_comments
'Adding full bibliography for 7714702--7714710.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714708
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              66982