[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]methanolperchloratozinc(II)
Wei, Yi-Jun; Acta Crystallographica Section E 61 (2005) m1085–m1087; doi:10.1107/S1600536805012882

data_2206077
_publ_section_title
'[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]methanolperchloratozinc(II)'
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1085
_journal_page_last               m1087
_journal_paper_doi               10.1107/S1600536805012882
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C13 H10 Br N2 O) (Cl O4) (C H4 O)]'
_chemical_formula_moiety         'C14 H14 Br N2 O2 Zn +, Cl O4 -'
_chemical_formula_sum            'C14 H14 Br Cl N2 O6 Zn'
_chemical_formula_weight         487.00
_chemical_name_systematic
'[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]methanolperchloratozinc(II)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.207(3)
_cell_length_b                   19.112(4)
_cell_length_c                   12.686(3)
_cell_measurement_reflns_used    3436
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.38
_cell_measurement_theta_min      2.67
_cell_volume                     1738.8(9)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14781
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.897
_exptl_absorpt_correction_T_max  0.6313
_exptl_absorpt_correction_T_min  0.5571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.860
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0565P)^2^+1.9852P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                2916
_reflns_number_total             3968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6193.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206077
_cod_database_fobs_code          2206077