Synthesis and characterization of the heavy alkaline earth aryloxide congeners
Timothy J. Boyle; Leigh Anna M. Steele; Alia Saad; Inorganica Chimica Acta 394 (2013) 259–268; doi:10.1016/j.ica.2012.07.019

data_1512744
_publ_section_title
;
 Synthesis and characterization of the heavy alkaline earth aryloxide
 congeners
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              259
_journal_page_last               268
_journal_paper_doi               10.1016/j.ica.2012.07.019
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C62 H66 N6 O4 Sr2, (C5 H5 N)'
_chemical_formula_sum            'C67 H71 N7 O4 Sr2'
_chemical_formula_weight         1213.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 101.3280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8064(9)
_cell_length_b                   18.3229(13)
_cell_length_c                   14.2866(10)
_cell_measurement_reflns_used    6770
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      2.25
_cell_volume                     3287.0(4)
_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      188(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1191
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26056
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  0.7072
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         6723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0171P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                3759
_reflns_number_total             6723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-259-268-1.cif
_cod_data_source_block           11oc282new
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512744