Di-μ-nicotinato-κ^2^<i>N</i>:<i>O</i>;κ^2^<i>O</i>:<i>N</i>-bis[aqua(ethylenediamine-κ^2^<i>N</i>,<i>N</i>')(nicotinato-κ<i>N</i>)cadmium(II)] dihydrate
Moncol, Jan; Mikloš, Dušan; Segla, Peter; Koman, Marian; Acta Crystallographica Section E 64 (2008) m665–m666; doi:10.1107/S1600536808009756

data_2218295
_publ_section_title
;Di-\m-nicotinato-\k^2^<i>N</i>:<i>O</i>;\k^2^<i>O</i>:<i>N</i>-bis[aqua(ethylenediamine-\k^2^<i>N</i>,<i>N</i>')(nicotinato-\k<i>N</i>)cadmium(II)]
 dihydrate
;
_journal_coeditor_code           ZL2107
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m665
_journal_page_last               m666
_journal_paper_doi               10.1107/S1600536808009756
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cd2 (C6 H4 N O2)4 (C2 H8 N2)2 (H2 O)2] , 2H2 O'
_chemical_formula_moiety         'C28 H36 Cd2 N8 O10 , 2H2 O'
_chemical_formula_sum            'C28 H40 Cd2 N8 O12'
_chemical_formula_weight         905.18
_chemical_name_systematic
;
Di-\m-nicotinato-\k^2^N:O;\k^2^O:N-bis[aqua(ethylenediamine-
\k^2^N,N')(nicotinato-\kN)cadmium(II)] dihydrate
;
_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                101.080(10)
_cell_angle_beta                 93.600(10)
_cell_angle_gamma                109.630(10)
_cell_formula_units_Z            1
_cell_length_a                   7.6780(10)
_cell_length_b                   10.3640(10)
_cell_length_c                   11.984(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      8.9
_cell_measurement_theta_min      2.1
_cell_volume                     873.1(2)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\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  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6118
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.619
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         5071
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0307P)^2^+0.1604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0761
_reflns_number_gt                4491
_reflns_number_total             5071
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2107.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2218295
_cod_database_fobs_code          2218295