Structural diversity and spectral and thermal properties of the first alkaline earth metal tetracyanidoborates: [Mg(H2O)6][B(CN)4]2, [Mg(H2O)2][B(CN)4]2, [Mg(DMF)6][B(CN)4]2, [Ca(H2O)3][B(CN)4]2, and [Ca(H2O)2(CH3CN)][B(CN)4]2.
Nitschke, Christian; Köckerling, Martin; Bernhardt, Eduard; Küppers, Torsten; Willner, Helge; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7128–7138; doi:10.1039/c3dt51945g

data_7029829
_publ_section_title
;
 Structural diversity and spectral and thermal properties of the first
 alkaline earth metal tetracyanidoborates: [Mg(H2O)6][B(CN)4]2,
 [Mg(H2O)2][B(CN)4]2, [Mg(DMF)6][B(CN)4]2, [Ca(H2O)3][B(CN)4]2, and
 [Ca(H2O)2(CH3CN)][B(CN)4]2.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7128
_journal_page_last               7138
_journal_paper_doi               10.1039/c3dt51945g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         '(Mg1 2+), 2(B C4 N4 1-), 2(H2 O1)'
_chemical_formula_sum            'C8 H4 B2 Mg N8 O2'
_chemical_formula_weight         290.12
_chemical_name_common            Magnesium-bis-aqua-bis-tetracyanidoborate
_chemical_name_systematic
;
Magnesium-bis-aqua-bis-tetracyanidoborate
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'ct.exe (M. K\"ockerling, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3940(4)
_cell_length_b                   12.3940(4)
_cell_length_c                   9.2041(3)
_cell_measurement_reflns_used    4236
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      31.13
_cell_measurement_theta_min      2.76
_cell_volume                     1413.85(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10358
_diffrn_reflns_theta_full        31.99
_diffrn_reflns_theta_max         31.99
_diffrn_reflns_theta_min         4.29
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.9917
_exptl_absorpt_correction_T_min  0.9579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-Nonius
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.098
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.18(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         1233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0253
_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^)+(0.0374P)^2^+0.0378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                1123
_reflns_number_total             1233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51945g1.cif
_cod_data_source_block           Mg_BCN_H2O
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029829.cif.
;
_cod_original_formula_sum        'C8 H4 B2 Mg1 N8 O2'
_cod_database_code               7029829