<i>cis</i>-Bis(dicyanamido)bis(4,4'-dimethyl-2,2'-bipyridyl)zinc(II) ethanol hemisolvate
Xiao-Zeng Li; Li-Na Zhu; Hao Qu; Di-Di Xu; De-Ming Kong; Acta Crystallographica Section E 63 (2007) m1812–m1812; doi:10.1107/S1600536807025263

data_2214372
_publ_section_title
;
 <i>cis</i>-Bis(dicyanamido)bis(4,4'-dimethyl-2,2'-bipyridyl)zinc(II)
 ethanol hemisolvate
;
_journal_coeditor_code           PK2021
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1812
_journal_page_last               m1812
_journal_paper_doi               10.1107/S1600536807025263
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C2 N3)2 (C12 H12 N2)2], 0.5C2 H6 O'
_chemical_formula_moiety         'C28 H24 N10 Zn, 0.5C2 H6 O'
_chemical_formula_sum            'C29 H27 N10 O0.5 Zn'
_chemical_formula_weight         589.00
_chemical_name_systematic
;
cis-Bis(4,4'-dimethyl-2,2'-bipyridyl)bis(dicyanamide)zinc(II) ethanol
hemisolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.674(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.694(2)
_cell_length_b                   14.713(2)
_cell_length_c                   13.8868(19)
_cell_measurement_reflns_used    5956
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.8
_cell_volume                     2958.7(7)
_computing_cell_refinement       'APEX2 or SAINT? (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker 2003)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16800
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.4
_exptl_absorpt_coefficient_mu    0.87
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6059
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+1.4831P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.206
_reflns_number_gt                4171
_reflns_number_total             6059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2021.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29 H27 N10 O0.5 Zn1'
_cod_database_code               2214372
_cod_database_fobs_code          2214372