[(<i>Z</i>)-1-Amino-2-cyano-2-(4,6-di-2-pyridylpyrimidin-2-yl)ethenolato]chlorido(<i>N</i>,<i>N</i>-dimethylformamide-κ<i>O</i>)zinc(II)
Jian, Fangfang; Du, Mei; Acta Crystallographica Section E 66 (2010) m680–; doi:10.1107/S1600536810017770

data_2226086
_publ_section_title
;
 [(<i>Z</i>)-1-Amino-2-cyano-2-(4,6-di-2-pyridylpyrimidin-2-yl)ethenolato]chlorido(<i>N</i>,<i>N</i>-dimethylformamide-\k<i>O</i>)zinc(II)
;
_journal_coeditor_code           CV2708
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m680
_journal_paper_doi               10.1107/S1600536810017770
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C17 H11 N6 O) Cl (C3 H7 N O)]'
_chemical_formula_moiety         'C20 H18 Cl N7 O2 Zn '
_chemical_formula_sum            'C20 H18 Cl N7 O2 Zn'
_chemical_formula_weight         489.23
_chemical_name_systematic
;
[(<i>Z</i>)-1-Amino-2-cyano-2-(4,6-di-2-pyridylpyrimidin-2-
yl)ethenolato]chlorido(<i>N</i>,<i>N</i>-dimethylformamide-\k>i>O</i>)zinc(II)
;
_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                110.70(3)
_cell_angle_beta                 91.36(3)
_cell_angle_gamma                101.37(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5610(17)
_cell_length_b                   11.250(2)
_cell_length_c                   12.259(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      4
_cell_volume                     1077.2(5)
_computing_cell_refinement       'CAD-4 Software(Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.3425
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10564
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.580
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0493
_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^)+(0.1038P)^2^+0.7320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                4214
_reflns_number_total             4863
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2708.cif
_cod_data_source_block           I
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1077.1(4)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2226086
_cod_database_fobs_code          2226086