Heteroleptic strontium complexes stabilized by donor-functionalized alkoxide and β-diketonate ligands.
George, Sheby Mary; Kim, Hyo-Suk; Oh, Hyun Ji; Lah, Myoung Soo; Jeon, Dong Ju; Park, Bo Keun; Han, Jeong Hwan; Kim, Chang Gyoun; Chung, Taek-Mo; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14042–14053; doi:10.1039/c5dt01356a

data_7035568
_publ_section_title
;
 Heteroleptic strontium complexes stabilized by donor-functionalized
 alkoxide and \b-diketonate ligands.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14042
_journal_page_last               14053
_journal_paper_doi               10.1039/c5dt01356a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C63 H123 N3 O12 Sr3'
_chemical_formula_weight         1377.50
_chemical_name_systematic        '[Sr(imeamp)(tmhd)]3'
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Hygroscopic, Oxygen-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-04-02 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;
_cell_angle_alpha                77.3070(10)
_cell_angle_beta                 71.7630(10)
_cell_angle_gamma                63.7730(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1918(2)
_cell_length_b                   14.5190(2)
_cell_length_c                   21.0895(3)
_cell_measurement_reflns_used    3975
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      2.24
_cell_volume                     3685.39(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_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  0.0000
_diffrn_reflns_av_unetI/netI     0.1512
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18256
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         1.571
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.217
_exptl_absorpt_correction_T_max  0.8785
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1464
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.611
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.00048(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         18256
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0519P)^2^+2.2235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9564
_reflns_number_total             18256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01356a2.cif
_cod_data_source_block           20140420LT_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035567--7035572.cif.
;
_cod_database_code               7035568
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.809
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              98547