Experimental and theoretical distribution of electron density and thermopolimerization in crystals of Ph 3 Sb(O 2 CCH=CH 2 ) 2 complex
Fukin, Georgy K.; Samsonov, Maxim A.; Arapova, Alla V.; Mazur, Anton S.; Artamonova, Tatiana O.; Khodorkovskiy, Mikhail A.; Vasilyev, Aleksander V.; Journal of Solid State Chemistry 254 (2017) 32–39; doi:10.1016/j.jssc.2017.06.030

data_1560375
_publ_section_title
;
 Experimental and theoretical distribution of electron density and
 thermopolimerization in crystals of Ph 3 Sb(O 2 CCH=CH 2 ) 2 complex
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              32
_journal_page_last               39
_journal_paper_doi               10.1016/j.jssc.2017.06.030
_journal_volume                  254
_journal_year                    2017
_chemical_absolute_configuration -
_chemical_formula_moiety         'C24 H21 O4 Sb'
_chemical_formula_sum            'C24 H21 O4 Sb'
_chemical_formula_weight         495.164
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.
_cell_angle_beta                 98.958(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.6968(6)
_cell_length_b                   19.9327(13)
_cell_length_c                   12.2232(8)
_cell_measurement_reflns_used    9764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.70
_cell_measurement_theta_min      3.12
_cell_volume                     2093.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
'A molecular Viewer for the MoPro charge density program Version 1.0.165'
_computing_structure_refinement  'MoPro (J. Appl. Cryst. 2005, 38, 38-54)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'microfocus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_sigmaI/netI    0.01902
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            382490
_diffrn_reflns_theta_full        51.43
_diffrn_reflns_theta_max         51.43
_diffrn_reflns_theta_min         2.582
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  0.5432
_exptl_absorpt_correction_T_min  0.3813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.29
_refine_diff_density_rms         0.01
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         14876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w =1/[7.5766*\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0328
_refine_ls_wR_factor_ref         0.0331
_reflns_number_gt                14871
_reflns_number_total             15495
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            mmc3.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1560375