Synthesis of heteroleptic [Sr(ddemap)(tmhd)]<sub>2</sub> and its use in atomic layer deposition of low carbon SrO thin films.
Lee, Yeji; Park, Chanwoo; Jeong, Sangyeon; Lim, Daeun; Kim, Jonghyun; Kim, Hyeongjun; Kim, Eun A.; Cho, Seong-Yong; Yoo, Hyobin; Park, Bo Keun; Chung, Teak-Mo; Lee, Woongkyu; RSC advances 16 (2026) 4740–4749; doi:10.1039/d5ra08373g

data_7251740
_publ_section_title
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 Synthesis of heteroleptic [Sr(ddemap)(tmhd)]<sub>2</sub> and its use in
 atomic layer deposition of low carbon SrO thin films.
;
_journal_issue                   6
_journal_name_full               'RSC advances'
_journal_page_first              4740
_journal_page_last               4749
_journal_paper_doi               10.1039/d5ra08373g
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C21 H41 N3 O3 Sr'
_chemical_formula_sum            'C21 H41 N3 O3 Sr'
_chemical_formula_weight         471.195
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-03 deposited with the CCDC.	2026-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.190(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6947(7)
_cell_length_b                   16.0289(8)
_cell_length_c                   12.9162(6)
_cell_measurement_reflns_used    9540
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.395
_cell_volume                     2558.9(2)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.9989
_diffrn_reflns_Laue_measured_fraction_max 0.9947
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            32673
_diffrn_reflns_point_group_measured_fraction_full 0.9989
_diffrn_reflns_point_group_measured_fraction_max 0.9947
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.39
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1085 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.5293.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             994.550
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.8376
_refine_diff_density_min         -0.6984
_refine_diff_density_rms         0.0966
_refine_ls_d_res_high            0.8285
_refine_ls_d_res_low             8.5047
_refine_ls_goodness_of_fit_ref   1.0547
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0547
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.0075
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+2.7264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0855
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -9
_reflns_number_gt                4098
_reflns_number_total             4685
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5ra08373g2.cif
_cod_data_source_block           rjy110-1
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7251740
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C12(H12a,H12b), C17(H17a,H17b), C18(H18a,H18b), C20(H20a,H20b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
2.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C5(H5a,H5b,H5c),
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C13(H13a,H13b,H13c), C19(H19a,H19b,H19c),
 C22(H22a,H22b,H22c), C21(H21a,H21b,H21c)
;
_olex2_submission_special_instructions 'No special instructions were received'