Bis[μ-4-(methylamino)benzoato]-κ^3^<i>O</i>,<i>O</i>':<i>O</i>;κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua[4-(methylamino)benzoato-κ^2^<i>O</i>,<i>O</i>'](nicotinamide-κ<i>N</i>)cadmium(II)}
Hökelek, Tuncer; Sağlam, Ertuğrul Gazi; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali; Acta Crystallographica Section E 66 (2010) m1559–m1560; doi:10.1107/S1600536810046258

data_2228612
_publ_section_title
;
 Bis[\m-4-(methylamino)benzoato]-\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis{aqua[4-(methylamino)benzoato-\k^2^<i>O</i>,<i>O</i>'](nicotinamide-\k<i>N</i>)cadmium(II)}
;
_journal_coeditor_code           XU5083
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1559
_journal_page_last               m1560
_journal_paper_doi               10.1107/S1600536810046258
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd2 (C8 H8 N O2)4 (C6 H6 N2 O)2 (H2 O)2]'
_chemical_formula_moiety         'C44 H48 Cd2 N8 O12'
_chemical_formula_sum            'C44 H48 Cd2 N8 O12'
_chemical_formula_weight         1105.72
_chemical_name_systematic
;
Bis[\m-4-(methylamino)benzoato]-
\k^3^<i>O</i>,<i>O</i>':<i>O</i>;\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-
bis{aqua[4-(methylamino)benzoato-\k^2^<i>O</i>,<i>O</i>'](nicotinamide-
\k<i>N</i>)cadmium(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                72.831(3)
_cell_angle_beta                 75.741(3)
_cell_angle_gamma                67.172(2)
_cell_formula_units_Z            1
_cell_length_a                   9.5286(2)
_cell_length_b                   10.1734(2)
_cell_length_c                   13.2876(3)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.35
_cell_volume                     1121.51(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    '<i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD 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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20025
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.773
_refine_diff_density_min         -0.479
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         5581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0294P)^2^+0.9733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                5250
_reflns_number_total             5581
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5083.cif
_cod_data_source_block           I
_cod_database_code               2228612
_cod_database_fobs_code          2228612