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_4518801
_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            'C14 H37 N3 O Si2 Sr'
_chemical_formula_weight         407.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                94.399(3)
_cell_angle_beta                 106.772(3)
_cell_angle_gamma                96.640(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0705(5)
_cell_length_b                   10.4979(6)
_cell_length_c                   12.2680(7)
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_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.37
_cell_volume                     1103.51(11)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.981
_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  0.0408
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.986
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
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_diffrn_reflns_limit_k_min       -14
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19954
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         2.474
_exptl_absorpt_coefficient_mu    2.555
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not mearured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.783
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         6067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0899P)^2^+0.9394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4828
_reflns_number_total             6067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c01624_si_003.cif
_cod_data_source_block           20201216LT_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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.

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

 Adding full bibliography for 4518801--4518806.cif.
;
_cod_database_code               4518801
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.685
_shelx_estimated_absorpt_t_max   0.749
_shelx_res_checksum              87542
_shelx_hkl_checksum              69700