Metal salts of the 4,5-dicyano-2H-1,2,3-triazole anion ([C(4)N(5)](-)).
Sabaté, Carles Miró; Jeanneau, Erwann; Delalu, Henri; Dalton transactions (Cambridge, England : 2003) 41 (2012) 3817–3825; doi:10.1039/c2dt12100j

data_7018540
_publ_section_title
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 Metal salts of the 4,5-dicyano-2H-1,2,3-triazole anion ([C(4)N(5)](-)).
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_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3817
_journal_page_last               3825
_journal_paper_doi               10.1039/c2dt12100j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'H12 Mg O6, 2(C4 N5), 2(H2 O)'
_chemical_formula_sum            'C8 H16 Mg N10 O8'
_chemical_formula_weight         404.62
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.230(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2430(10)
_cell_length_b                   15.828(2)
_cell_length_c                   6.4632(9)
_cell_measurement_reflns_used    3338
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.4289
_cell_measurement_theta_min      3.3980
_cell_volume                     945.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9836
_diffrn_reflns_theta_full        26.543
_diffrn_reflns_theta_max         29.492
_diffrn_reflns_theta_min         3.405
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.655
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.123
_refine_diff_density_max         1.08
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0536
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         2361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.0001162
_refine_ls_shift/su_mean         0.0000136
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
805. 983. 534. 178.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1754
_refine_ls_wR_factor_gt          0.1733
_refine_ls_wR_factor_ref         0.1754
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              8
_reflns_limit_l_min              0
_reflns_number_gt                2107
_reflns_number_total             2361
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   2.24
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.1062
_oxford_refine_ls_scale          4.48(13)
_oxford_reflns_number_all        2361
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c2dt12100j.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7018540
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
SUMFIX ELEMENT SCALES
RIDE O ( 2,X'S) H ( 22,X'S) H ( 21,X'S)
RIDE O ( 3,X'S) H ( 32,X'S) H ( 31,X'S)
RIDE O ( 4,X'S) H ( 42,X'S) H ( 41,X'S)
RIDE O ( 5,X'S) H ( 52,X'S) H ( 51,X'S)
END
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_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
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