Bis{5-methoxy-2-[(1<i>H</i>-pyrrol-2-yl)methyliminomethyl]phenolato}zinc(II)
Cai, Ying-Jie; Huang, Peng; Li, Jin; Wang, Qiang; Acta Crystallographica Section E 65 (2009) m1115–; doi:10.1107/S1600536809032784

data_2223097
_publ_section_title
;
 Bis{5-methoxy-2-[(1<i>H</i>-pyrrol-2-yl)methyliminomethyl]phenolato}zinc(II)
;
_journal_coeditor_code           HG2551
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1115
_journal_paper_doi               10.1107/S1600536809032784
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C13 H13 N2 O2)2]'
_chemical_formula_moiety         'C26 H26 N4 O4 Zn'
_chemical_formula_sum            'C26 H26 N4 O4 Zn'
_chemical_formula_weight         523.88
_chemical_name_systematic
;
Bis{5-methoxy-2-[(1<i>H</i>-pyrrol-2-yl)methyliminomethyl]phenolato}zinc(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 137.179(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.210(4)
_cell_length_b                   5.2239(9)
_cell_length_c                   24.335(3)
_cell_measurement_reflns_used    2301
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      2.46
_cell_volume                     2351.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8100
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.086
_exptl_absorpt_correction_T_max  0.8115
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0583
_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^)+(0.0814P)^2^+2.3252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                2429
_reflns_number_total             2881
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2551.cif
_cod_data_source_block           I
_cod_original_cell_volume        2351.1(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223097
_cod_database_fobs_code          2223097