Magnesiacycloalkanes with Different Ring Sizes
Fischer, Reinald; Görls, Helmar; Langer, Jens; Enke, Marcel; Westerhausen, Matthias; Organometallics 35 (2016) 587–; doi:10.1021/acs.organomet.5b01010

data_4088325
_publ_section_title
;
 Magnesiacycloalkanes with Different Ring Sizes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              587
_journal_paper_doi               10.1021/acs.organomet.5b01010
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C32 H64 Mg2 O4'
_chemical_formula_sum            'C32 H64 Mg2 O4'
_chemical_formula_weight         561.45
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                70.008(4)
_cell_angle_beta                 80.746(4)
_cell_angle_gamma                64.989(4)
_cell_formula_units_Z            1
_cell_length_a                   8.4905(6)
_cell_length_b                   9.2287(6)
_cell_length_c                   12.9872(8)
_cell_measurement_reflns_used    4655
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.65
_cell_volume                     866.47(10)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_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  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4655
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+1.0965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                3022
_reflns_number_total             3504
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b01010_si_002.cif
_cod_data_source_block           FO4863
_cod_database_code               4088325