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_7714702
_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         'C30 H60 Mg N10 O5, 2(I)'
_chemical_formula_sum            'C30 H60 I2 Mg N10 O5'
_chemical_formula_weight         918.99
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_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
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_audit_update_record
;
2022-09-08 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0131
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42715
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         69.454
_diffrn_reflns_theta_min         3.293
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.846
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+3.4318P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7056
_reflns_number_total             7489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03193d2.cif
_cod_data_source_block           Mg_dmpu5_I2
_cod_depositor_comments
'Adding full bibliography for 7714702--7714710.cif.'
_cod_original_cell_volume        4016.62(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714702
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              63920