Redetermination of diaquatetrakis(dimethylformamide-κ<i>O</i>)magnesium dichloride
Reiss, Guido J.; Boldog, Ishtvan; Janiak, Christoph; Acta Crystallographica Section E 67 (2011) m1109–m1110; doi:10.1107/S1600536811027073

data_2231112
_publ_section_title
;
 Redetermination of
 diaquatetrakis(dimethylformamide-\k<i>O</i>)magnesium dichloride
;
_journal_coeditor_code           HB5919
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1109
_journal_page_last               m1110
_journal_paper_doi               10.1107/S1600536811027073
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mg (C3 H7 N O)4 (H2 O)2] Cl2'
_chemical_formula_moiety         'C12 H32 Mg N4 O6 2+, 2(Cl -)'
_chemical_formula_sum            'C12 H32 Cl2 Mg N4 O6'
_chemical_formula_weight         423.619
_chemical_name_systematic
;
Diaquatetrakis(dimethylformamide-\k<i>O</i>)magnesium dichloride
;
_space_group_IT_number           2
_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                90.803(3)
_cell_angle_beta                 91.330(3)
_cell_angle_gamma                111.563(4)
_cell_formula_units_Z            1
_cell_length_a                   8.0284(3)
_cell_length_b                   8.0748(3)
_cell_length_c                   8.8373(4)
_cell_measurement_reflns_used    9519
_cell_measurement_temperature    113.0(10)
_cell_measurement_theta_max      31.75
_cell_measurement_theta_min      3.05
_cell_volume                     532.51(4)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8374
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.177
_refine_ls_extinction_coef       0.058(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0212
_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^)+(0.01P)^2^+0.25P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0480
_reflns_number_gt                2381
_reflns_number_total             2443
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5919.cif
_cod_data_source_block           I
_cod_database_code               2231112
_cod_database_fobs_code          2231112