Dibromotetra-μ~3~-methoxo-di-μ~2~-methoxo-hexakis(tetrahydrofuran-<i>d</i>~8~)tetramagnesium
Walfort, Bernhard; Yousef, Rushdi I.; Rüffer, Tobias; Steinborn, Dirk; Acta Crystallographica Section C 60 (2004) m482–m483; doi:10.1107/S010827010401933X

data_2014509
_publ_section_title
Dibromotetra-\m~3~-methoxo-di-\m~2~-methoxo-hexakis(tetrahydrofuran-<i>d</i>~8~)tetramagnesium
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m482
_journal_page_last               m483
_journal_paper_doi               10.1107/S010827010401933X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Mg4 Br2 (C H3 O)6 (C4 D8 O1)6]'
_chemical_formula_moiety         'C30 H18 Br2 D48 Mg4 O12'
_chemical_formula_sum            'C30 H18 Br2 D48 Mg4 O12'
_chemical_formula_weight         924.18
_chemical_name_systematic
;
Dibromotetra-\m~2~-methoxo-di-\m~3~-methoxo-hexakis(tetrahydrofuran-d~8~-
\kO)tetramagnesium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.4570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.4836(4)
_cell_length_b                   18.9094(9)
_cell_length_c                   12.8907(6)
_cell_measurement_reflns_used    8574
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.42
_cell_volume                     2050.43(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17714
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.091
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.359
_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     230
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0394P)^2^+1.3532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                4061
_reflns_number_total             5081
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1633.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014509
_cod_database_fobs_code          2014509