Crystal structure of tetraammonium bis[(pyridine-2,6-dicarboxylato- O,N,O')cadmate(II)] pentahydrate, (NH~4~)~4~[Cd(C~7~H~3~NO~4~)~2~] ~2~ · 5H~2~O
A.-Y. Fu; D.-Q. Wang; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 503–505; doi:

data_8101839
_publ_section_title
;
Crystal structure of tetraammonium bis[(pyridine-2,6-dicarboxylato-
O,N,O')cadmate(II)] pentahydrate, (NH~4~)~4~[Cd(C~7~H~3~NO~4~)~2~]
~2~ &#x00B7; 5H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              503
_journal_page_last               505
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '2(C14 H6 Cd N2 O8), 4(H4 N), 5(H2 O)'
_chemical_formula_structural     '(NH4)4[Cd(C7H3NO4)2]2 &#x00B7; 5H2O'
_chemical_formula_sum            'C14 H19 Cd N4 O10.5'
_chemical_formula_weight         523.74
_chemical_name_systematic
; 
 tetraammoninium bis[(pyridine-2,6-dicarboxylato-O,O',N)cadmate(II)]
 pentahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.695(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.440(5)
_cell_length_b                   16.586(5)
_cell_length_c                   15.332(5)
_cell_measurement_reflns_used    2600
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.747
_cell_measurement_theta_min      2.659
_cell_volume                     3767(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16725
_diffrn_reflns_theta_full        23.42
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         5426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                3130
_reflns_number_total             5426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1613.cff
_cod_data_source_block           011214a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_original_formula_sum        'C28 H38 Cd2 N8 O21 '
_cod_database_code               8101839