The impact of metal cations on photochemical properties of hybrid heterostructures with infinite alkaline-earth metal oxide clusters
You, Ming-Hua; Li, Meng-Hua; Li, Hao-Hong; Chen, Yong; Lin, Mei-Jin; Dalton Transactions  (2019) –; doi:10.1039/C9DT04104D

data_7701492
_publ_section_title
;
 The impact of metal cations on photochemical properties of hybrid
 heterostructures with infinite alkaline-earth metal oxide clusters
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT04104D
_journal_year                    2019
_chemical_formula_moiety         'C21 H19 N3 O8 Sr,1[C3H7NO]'
_chemical_formula_sum            'C24 H26 N4 O9 Sr'
_chemical_formula_weight         602.11
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-10-20
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_audit_update_record
;
2019-10-20 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   28.614(4)
_cell_length_b                   28.614(4)
_cell_length_c                   13.749(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     11257(3)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42452
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         3.130
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0563
_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^)+(0.0821P)^2^+38.2075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3322
_reflns_number_total             4971
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04104d2.cif
_cod_data_source_block           Sr_1020
_cod_original_cell_volume        11258(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7701492
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N3, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C15 \\sim C11 \\sim C14 \\sim C13 \\sim C12 \\sim C10 \\sim C9 \\sim C8 \\sim
C3 \\sim C2 \\sim C4 \\sim C7 \\sim C6 \\sim C1 \\sim C5 \\sim C16 \\sim C17
\\sim C19 \\sim C18 \\sim C21 \\sim C20: within 3.8A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 3.8A
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C8(H8), C1(H1), C5(H5), C16(H16), C19(H19)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C)
;
_shelx_res_checksum              39196
_shelx_fab_checksum              63740
_olex2_submission_special_instructions 'No special instructions were received'