Bis{2-[(1<i>H</i>-pyrrol-2-yl)methyliminomethyl]phenolato-κ^2^<i>N</i>,<i>O</i>}zinc(II)
Cui, Yong-Ming; Zhang, Xian; Liu, Lian; Wang, Qiang; Acta Crystallographica Section E 65 (2009) m1151–; doi:10.1107/S1600536809034217

data_2223121
_publ_section_title
Bis{2-[(1<i>H</i>-pyrrol-2-yl)methyliminomethyl]phenolato-\k^2^<i>N</i>,<i>O</i>}zinc(II)
_journal_coeditor_code           HY2222
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1151
_journal_paper_doi               10.1107/S1600536809034217
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C12 H11 N2 O)2]'
_chemical_formula_moiety         'C24 H22 N4 O2 Zn'
_chemical_formula_sum            'C24 H22 N4 O2 Zn'
_chemical_formula_weight         463.83
_chemical_name_systematic
;
Bis{2-[(1<i>H</i>-pyrrol-2-yl)methyliminomethyl]phenolato-
\k^2^<i>N</i>,<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                104.1080(10)
_cell_angle_beta                 95.8300(10)
_cell_angle_gamma                100.1260(10)
_cell_formula_units_Z            1
_cell_length_a                   5.3443(4)
_cell_length_b                   9.8669(8)
_cell_length_c                   10.1392(8)
_cell_measurement_reflns_used    2361
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.73
_cell_volume                     504.58(7)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6063
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.7885
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0948P)^2^+0.2435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                2432
_reflns_number_total             2455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2222.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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223121
_cod_database_fobs_code          2223121