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_7018541
_publ_section_title
;
 Metal salts of the 4,5-dicyano-2H-1,2,3-triazole anion ([C(4)N(5)](-)).
;
_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         'C16 H20 N16 O16 Sr2'
_chemical_formula_sum            'C16 H20 N16 O16 Sr2'
_chemical_formula_weight         867.72
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 92.982(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9498(5)
_cell_length_b                   17.7690(10)
_cell_length_c                   13.8575(9)
_cell_measurement_reflns_used    12970
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.4767
_cell_measurement_theta_min      3.4062
_cell_volume                     1708.96(19)
_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 0.995
_diffrn_measured_fraction_theta_max 0.943
_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  0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39094
_diffrn_reflns_theta_full        25.109
_diffrn_reflns_theta_max         29.540
_diffrn_reflns_theta_min         3.413
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.210
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.382
_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    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.458
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.123
_platon_squeeze_details
;
;
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9544
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.0008989
_refine_ls_shift/su_mean         0.0000332
_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:
0.219E+05 0.363E+05 0.225E+05 0.999E+04 0.251E+04
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1362
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1362
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              24
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3838
_reflns_number_total             4505
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0707
_oxford_refine_ls_scale          12.2(5)
_oxford_reflns_number_all        4505
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c2dt12100j.txt
_cod_data_source_block           8b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               7018541
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S
RIDE O ( 9,X'S) H ( 91,X'S)
RIDE O ( 19,X'S) H ( 191,X'S)
RIDE O ( 21,X'S) H ( 212,X'S) H ( 211,X'S)
RIDE O ( 22,X'S) H ( 222,X'S) H ( 221,X'S)
RIDE O ( 23,X'S) H ( 232,X'S) H ( 231,X'S)
RIDE O ( 24,X'S) H ( 242,X'S) H ( 241,X'S)
END
;
_iucr_refine_instruction_details_restraints
;
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;