Synthesis and Crystal Structures of New Strontium Complexes with Aminoalkoxy and β-Diketonato Ligands.
Park, Chanwoo; Hwang, Jeong Min; Go, Yongmin; Choi, Heenang; Park, Bo Keun; Kim, Chang Gyoun; Ryu, Ji Yeon; Hong, Chang Seop; Chung, Taek-Mo; ACS omega 6 (2021) 15948–15956; doi:10.1021/acsomega.1c01624

data_4518804
_publ_section_title
;
 Synthesis and Crystal Structures of New Strontium Complexes with
 Aminoalkoxy and \b-Diketonato Ligands.
;
_journal_issue                   24
_journal_name_full               'ACS omega'
_journal_page_first              15948
_journal_page_last               15956
_journal_paper_doi               10.1021/acsomega.1c01624
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C29 H61 N4 O4 Sr1.5'
_chemical_formula_weight         661.25
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.789(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.0400(14)
_cell_length_b                   11.5817(9)
_cell_length_c                   35.591(3)
_cell_measurement_reflns_used    6596
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      21.79
_cell_measurement_theta_min      2.32
_cell_volume                     7221.9(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8578
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  0.8764
_exptl_absorpt_correction_T_min  0.7734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.155
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         8578
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                4900
_reflns_number_total             8578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ao1c01624_si_007.cif
_cod_data_source_block           20200217lt
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518801--4518806.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C29 H61 N4 O4 Sr1.50'
_cod_database_code               4518804