A monoaqua zinc complex. Unique acid dissociation behaviour
Drew, Michael G. B.; Parui, Debarati; De, Senjuti; Chowdhury, Shubhamoy; Datta, Dipankar; New Journal of Chemistry 31 (2007) 1763–; doi:10.1039/b706230n

data_7052205
_publ_section_title
;
 A monoaqua zinc complex. Unique acid dissociation behaviour
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1763
_journal_paper_doi               10.1039/b706230n
_journal_volume                  31
_journal_year                    2007
_chemical_formula_sum            'C28 H28 Cl2 N6 O10 Zn'
_chemical_formula_weight         744.83
_chemical_name_systematic
;
?
;
_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                 103.106(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.263(11)
_cell_length_b                   15.745(17)
_cell_length_c                   21.37(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3363(6)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1988)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21180
_diffrn_reflns_theta_full        25.86
_diffrn_reflns_theta_max         25.86
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Walker et al., Acta Cryst 1983 A39 158'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.226
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+13.4547P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1719
_reflns_number_gt                5237
_reflns_number_total             6402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706230n.txt
_cod_data_source_block           2
_cod_original_cell_volume        3364(6)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7052205