Tethered cationic alkaline earth - olefin complexes
Rosca, Sorin-Claudiu; Dorcet, Vincent; Roisnel, Thierry; Carpentier, Jean-Francois; Sarazin, Yann; Dalton Trans.  (2017) –; doi:10.1039/C7DT03300A

data_7044456
_publ_section_title
;
 Tethered cationic alkaline earth - olefin complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03300A
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C22 H36 F12 N2 O6 Sr2, 2(C36 H2 B2 F30 N), 2(C H2 Cl2)'
_chemical_formula_sum            'C96 H44 B4 Cl4 F72 N4 O6 Sr2'
_chemical_formula_weight         3077.63
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2017-08-25 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.679(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8244(12)
_cell_length_b                   14.3892(14)
_cell_length_c                   31.655(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      2.29
_cell_measurement_wavelength     0.71073
_cell_volume                     5374.8(9)
_computing_cell_refinement       'APEX3 (Bruker, 2015); SAINT (Bruker, 2014)'
_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
'SXGRAPH (Farrugia, 1999), Mercury (CSD, 2016)'
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2017)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1405
_diffrn_reflns_av_unetI/netI     0.2689
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            39315
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.942
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       plate
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.889
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         12066
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.2113
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+28.3255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6574
_reflns_number_total             12066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt03300a2.cif
_cod_data_source_block           SR702
_cod_original_cell_volume        5374.9(9)
_cod_database_code               7044456
_shelx_res_checksum              52471