Synthesis of Zinc Hydrazonide Complexes
Saba Javed; David M. Hoffman; Inorganic Chemistry 47 (2008) 11984–11992; doi:10.1021/ic801451v

data_4306640
_publ_section_title
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Synthesis of Zinc Hydrazonide Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11984
_journal_page_last               11992
_journal_paper_doi               10.1021/ic801451v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Li +, C7 H15 N2 -, C4 H8 O'
_chemical_formula_sum            'C11 H23 Li N2 O'
_chemical_formula_weight         206.25
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_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                 101.381(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.998(2)
_cell_length_b                   9.1789(9)
_cell_length_c                   17.351(2)
_cell_measurement_reflns_used    1778
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      22.45
_cell_measurement_theta_min      2.39
_cell_volume                     2653.9(5)
_computing_cell_refinement       'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_data_collection       'APEX2 v1.0-27 (Bruker-Nonius, 2005)'
_computing_data_reduction        'SAINT v7.12A (Bruker-Nonius, 2004)'
_computing_structure_refinement  'SHELXL v6.12 (G.M. Sheldrick, 2001)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 2001)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius APEX II CCD'
_diffrn_measurement_method       CCD
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5377
_diffrn_reflns_theta_full        22.45
_diffrn_reflns_theta_max         22.45
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.7424
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1720
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.399
_refine_ls_shift/su_mean         0.087
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0995P)^2^+9.0485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                1137
_reflns_number_total             1857
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic801451v_si_001_1.cif
_cod_data_source_block           k1101[Li(CH2C(i-Pr)=NNMe2)(THF)]n
_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.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2654.0(5)
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               4306640