Zn(ii), Cd(ii) and Pb(ii) complexation with pyridinecarboxylate containing ligands
Ferreirós-Martínez, Raquel; Esteban-Gómez, David; Platas-Iglesias, Carlos; de Blas, Andrés; Rodríguez-Blas, Teresa; Dalton Transactions  (2008) 5754–5765; doi:10.1039/b808631a

data_7004563
_publ_section_title
;
 Zn(ii), Cd(ii) and Pb(ii) complexation with pyridinecarboxylate
 containing ligands
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              5754
_journal_page_last               5765
_journal_paper_doi               10.1039/b808631a
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H16 Cd1 N4 O4, 2(H2 O)'
_chemical_formula_sum            'C16 H20 Cd N4 O6'
_chemical_formula_weight         476.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-06-05T17:46:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.284(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.9186(19)
_cell_length_b                   10.2199(18)
_cell_length_c                   16.454(3)
_cell_measurement_reflns_used    8744
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      28.2475
_cell_measurement_theta_min      2.182
_cell_measurement_wavelength     0.71073
_cell_volume                     1833.0(6)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      100.0(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'omega and phi rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19812
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SABADS, Bruker-AXS V2.03'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.056
_refine_diff_density_max         2.336
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.265
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4532
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.268
_refine_ls_R_factor_all          0.058
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+9.0644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                3810
_reflns_number_total             4532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808631a.txt
_cod_data_source_block           0613737s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        1833.1(6)
_cod_database_code               7004563