Diaquabis(5-bromo-2-hydroxybenzoato)bis(<i>N</i>-methylnicotinamide)zinc(II)
Bujdošová, Zuzana; Kuchár, Juraj; Györyová, Katarína; Acta Crystallographica Section E 66 (2010) m394–m395; doi:10.1107/S1600536810008834

data_2225684
_publ_section_title
;
 Diaquabis(5-bromo-2-hydroxybenzoato)bis(<i>N</i>-methylnicotinamide)zinc(II)
;
_journal_coeditor_code           RZ2423
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m394
_journal_page_last               m395
_journal_paper_doi               10.1107/S1600536810008834
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C7 H4 Br O3)2 (C7 H8 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C28 H28 Br2 N4 O10 Zn'
_chemical_formula_sum            'C28 H28 Br2 N4 O10 Zn'
_chemical_formula_weight         805.73
_chemical_name_systematic
;
Diaquabis(5-bromo-2-hydroxybenzoato)bis(<i>N</i>-methylnicotinamide)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                66.800(3)
_cell_angle_beta                 74.334(2)
_cell_angle_gamma                80.743(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1600(2)
_cell_length_b                   10.1122(3)
_cell_length_c                   10.4291(3)
_cell_measurement_reflns_used    19248
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      29.6215
_cell_measurement_theta_min      2.9795
_cell_volume                     760.15(4)
_computing_cell_refinement
;
<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)
;
_computing_data_collection
;
<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
<i>CrysAlis Pro</i> (Oxford Diffraction, 2009)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2007)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Sapphire2 diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32240
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    3.500
_exptl_absorpt_correction_T_max  0.484
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[Clark & Reid (1995) in <i>CrysAlis Pro</i> (Oxford Diffraction,
2009)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.5651
_exptl_crystal_size_mid          0.3025
_exptl_crystal_size_min          0.2600
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0221
_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^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                2686
_reflns_number_total             3153
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2423.cif
_cod_data_source_block           I
_cod_database_code               2225684
_cod_database_fobs_code          2225684