Convenient synthesis and crystal structure of a monomeric zinc hydride complex with a three-coordinate metal center.
Spielmann, Jan; Piesik, Dirk; Wittkamp, Bernd; Jansen, Georg; Harder, Sjoerd; Chemical communications (Cambridge, England) 34 (2009) 3455–3456; doi:10.1039/b906319f

data_7104535
_publ_section_title
;
 Convenient synthesis and crystal structure of a monomeric zinc hydride
 complex with a three-coordinate metal center.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3455
_journal_page_last               3456
_journal_paper_doi               10.1039/b906319f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C29 H42 N2 Zn'
_chemical_formula_sum            'C29 H42 N2 Zn'
_chemical_formula_weight         484.02
_chemical_melting_point          484.15
_chemical_name_common            DIPPnacnacZnH
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.528(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.639(3)
_cell_length_b                   15.856(3)
_cell_length_c                   14.020(3)
_cell_measurement_temperature    123(2)
_cell_volume                     2707.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50265
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0403P)^2^+0.7776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0777
_reflns_number_gt                6843
_reflns_number_total             7976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b906319f.txt
_cod_data_source_block           hasj185
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '211 C' was changed to '484.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7104535