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_7029833
_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         'C8 H4 B2 Mg N8 O2'
_chemical_formula_sum            'C8 H4 B2 Mg N8 O2'
_chemical_formula_weight         290.12
_chemical_name_systematic
;
?
;
_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   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            4
_cell_length_a                   12.3683(2)
_cell_length_b                   12.3683(2)
_cell_length_c                   9.1712(3)
_cell_measurement_reflns_used    3553
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      62.3012
_cell_measurement_theta_min      5.0529
_cell_volume                     1402.96(6)
_computing_cell_refinement       'CrysAlisPro171.34.49, Oxford Diffraction'
_computing_data_collection       'CrysAlisPro171.34.49, Oxford Diffraction'
_computing_data_reduction        'CrysAlisPro171.34.49, Oxford Diffraction'
_computing_molecular_graphics    'Diamond, v.2.1e (Brandenburg, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4954
_diffrn_reflns_theta_full        61.40
_diffrn_reflns_theta_max         62.39
_diffrn_reflns_theta_min         6.01
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.3140
_exptl_crystal_size_mid          0.2965
_exptl_crystal_size_min          0.0858
_refine_diff_density_max         0.075
_refine_diff_density_min         -0.103
_refine_diff_density_rms         0.022
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0170
_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^)+(0.0253P)^2^+0.2895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0458
_reflns_number_gt                561
_reflns_number_total             570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51945g1.cif
_cod_data_source_block           exp_1970
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-12899/cifs/7029833.cif.
;
_cod_original_cell_volume        1402.96(5)
_cod_original_sg_symbol_H-M      I-42d
_cod_database_code               7029833