Synthesis, molecular and electronic structure, and reactions of a Zn-Hg-Zn bonded complex
Matthew P. Blake; Nikolas Kaltsoyannis; Philip Mountford; Chem.Commun. 51 (2015) 5743–; doi:10.1039/C5cc00637F

data_7116824
_publ_section_title
;
 Synthesis, molecular and electronic structure, and reactions of a
 Zn-Hg-Zn bonded complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              5743
_journal_paper_doi               10.1039/C5cc00637F
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C29 H41 I1 N2 Zn1, C6 H6'
_chemical_formula_sum            'C35 H47 I N2 Zn'
_chemical_formula_weight         688.06
_chemical_name_systematic
;
[Zn(dippNacNac)I] .(C6H6)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-01-19 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.00090(10)
_cell_length_b                   24.7338(2)
_cell_length_c                   10.81700(10)
_cell_measurement_reflns_used    32753
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     3478.33(5)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            77460
_diffrn_reflns_theta_full        76.510
_diffrn_reflns_theta_max         76.510
_diffrn_reflns_theta_min         3.574
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.109
_exptl_absorpt_correction_T_max  0.44
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1416.000
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.77
_refine_diff_density_min         -2.57
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3415
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.0010047
_refine_ls_shift/su_mean         0.0000676
_refine_ls_structure_factor_coef F
_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: 
 -1.27 -16.1 -8.17 -7.53 -3.48 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0236
_refine_ls_wR_factor_gt          0.0228
_refine_ls_wR_factor_ref         0.0225
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3528
_reflns_number_total             3841
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.07
_oxford_diffrn_Wilson_scale      0.81
_oxford_refine_ls_r_factor_ref   0.0592
_oxford_refine_ls_scale          2.280(3)
_oxford_reflns_number_all        3822
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            c5cc00637f2.cif
_cod_data_source_block           MPB164
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      'P n a m '
_cod_original_formula_sum        'C35 H47 I1 N2 Zn1'
_cod_database_code               7116824