Di-μ-pyridyl-1:2κ^2^<i>N</i>:<i>C</i>^2^;2:1κ^2^<i>N</i>:<i>C</i>^2^-μ-tetrahydrofuran-κ^2^<i>O</i>:<i>O</i>-bis[bromo(tetrahydrofuran)magnesium(II)] tetrahydrofuran hemisolvate
Churakov, Andrei V.; Krut'ko, Dmitry P.; Borzov, Maxim V.; Kirsanov, Roman S.; Belov, Sergei A.; Howard, Judith A. K.; Acta Crystallographica Section E 62 (2006) m1094–m1096; doi:10.1107/S1600536806013742

data_2208893
_publ_section_title
;Di-\m-pyridyl-1:2\k^2^<i>N</i>:<i>C</i>^2^;2:1\k^2^<i>N</i>:<i>C</i>^2^-\m-tetrahydrofuran-\k^2^<i>O</i>:<i>O</i>-bis[bromo(tetrahydrofuran)magnesium(II)]
 tetrahydrofuran hemisolvate
;
_journal_coeditor_code           HB2034
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1094
_journal_page_last               m1096
_journal_paper_doi               10.1107/S1600536806013742
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mg2 Br2 (C5 H4 N)2 (C4 H8 O)3], 0.5C4 H8 O'
_chemical_formula_moiety         'C22 H32 Br2 Mg2 N2 O3, 0.5C4 H8 O'
_chemical_formula_sum            'C24 H36 Br2 Mg2 N2 O3.5'
_chemical_formula_weight         616.99
_chemical_name_systematic
;
Di-\m-pyridyl-1:2\k^2^N:C^2^;2:1\k^2^N:C^2^-\m-tetrahydrofuran-\k^2^O:O-
bis[bromo(tetrahydrofuran)magnesium(II)] tetrahydrofuran hemisolvate
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.3368(3)
_cell_length_b                   17.3368(3)
_cell_length_c                   18.8696(4)
_cell_measurement_reflns_used    5951
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.634
_cell_measurement_theta_min      2.349
_cell_volume                     5671.53(18)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-Plus (Bruker, 2000)'
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1K'
_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  0.0933
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30363
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.931
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+1.9833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2022
_reflns_number_total             3108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               2208893
_cod_database_fobs_code          2208893