Crystal structure of bis((N-methyl-2-oxyethyl)amine)-bis(μ 2-N,N,N-tris(2-oxoethyl)amine)-bis(isopropoxy)-bis(μ 3-oxo)tetratitanium(IV)– isopropanol (1/2), C34H76N4O16Ti4
Youzhu, Yu; Hui, Wang; Leilei, Li; Yuhua, Guo; Qianqian, Fu; Jingtao, Dai; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 965–967; doi:10.1515/ncrs-2022-0325

data_8107265
_publ_section_title
;
 Crystal structure of bis((N-methyl-2-oxyethyl)amine)-bis(\m
 2-N,N,N-tris(2-oxoethyl)amine)-bis(isopropoxy)-bis(\m
 3-oxo)tetratitanium(IV)-- isopropanol (1/2), C34H76N4O16Ti4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              965
_journal_page_last               967
_journal_paper_doi               10.1515/ncrs-2022-0325
_journal_volume                  237
_journal_year                    2022
_chemical_formula_sum            'C34 H76 N4 O16 Ti4'
_chemical_formula_weight         988.58
_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
_cell_angle_alpha                90
_cell_angle_beta                 108.029(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.0452(6)
_cell_length_b                   16.9053(8)
_cell_length_c                   14.6374(8)
_cell_measurement_reflns_used    11648
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.3470
_cell_measurement_theta_min      3.6580
_cell_volume                     2363.6(2)
_computing_cell_refinement       'Bruker SAINT [2]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [2]'
_computing_molecular_graphics    'SHELXL-2013 [4]'
_computing_publication_material  'SHELXL-2013 [4]'
_computing_structure_refinement  'SHELXL-2013 [3]'
_computing_structure_solution    'SHELXS-2013 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42194
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         3.793
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.837
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5844
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+4.2294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1948
_refine_ls_wR_factor_ref         0.2126
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4680
_reflns_number_total             5844
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0325_suppl.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107265
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.888
_shelx_res_checksum              40112