Metal ions directing the geometry and nuclearity of azido-metal(II) complexes derived from bis(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)amine.
Massoud, Salah S.; Louka, Febee R.; Obaid, Yasser K.; Vicente, Ramon; Ribas, Joan; Fischer, Roland C.; Mautner, Franz A.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3968–3978; doi:10.1039/c2dt32540c

data_7022407
_publ_section_title
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 Metal ions directing the geometry and nuclearity of azido-metal(II)
 complexes derived from bis(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)amine.
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_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3968
_journal_page_last               3978
_journal_paper_doi               10.1039/c2dt32540c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C14 H23 N8 Zn, Cl O4'
_chemical_formula_sum            'C14 H23 Cl N8 O4 Zn'
_chemical_formula_weight         468.24
_chemical_name_common            '[Zn(bedmpza)(N3)]ClO4'
_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                96.80(2)
_cell_angle_beta                 93.16(2)
_cell_angle_gamma                99.02(2)
_cell_formula_units_Z            2
_cell_length_a                   7.1519(12)
_cell_length_b                   11.1050(13)
_cell_length_c                   12.5115(14)
_cell_measurement_reflns_used    2200
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.70
_cell_volume                     971.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       \w-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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7597
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.441
_exptl_absorpt_correction_T_max  0.7714
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3890
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0607P)^2^+1.2260P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                3395
_reflns_number_total             3890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32540c.txt
_cod_data_source_block           s2227h
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               7022407