Bis[μ-1,2-bis(2-pyridyl)ethyne-κ^2^<i>N</i>:<i>N</i>']bis[aquadinitratocadmium(II)]
Zaman, Md. Badruz; Davis, Matthew J.; Smith, Mark D.; zur Loye, Hans-Conrad; Acta Crystallographica Section C 59 (2003) m234–m236; doi:10.1107/S0108270103008904

data_2013276
_publ_section_title
Bis[\m-1,2-bis(2-pyridyl)ethyne-\k^2^<i>N</i>:<i>N</i>']bis[aquadinitratocadmium(II)]
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m234
_journal_page_last               m236
_journal_paper_doi               10.1107/S0108270103008904
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Cd2 (N O3)4 (C12 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C24 H20 Cd2 N8 O14'
_chemical_formula_sum            'C24 H20 Cd2 N8 O14'
_chemical_formula_weight         869.28
_chemical_name_systematic
;
Bis[\m-1,2-bis(2-pyridyl)ethyne-\k^2^N:N']bis[aquadinitratocadmium(II)]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.910(3)
_cell_length_b                   7.8559(8)
_cell_length_c                   19.263(2)
_cell_measurement_reflns_used    5750
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.414
_cell_measurement_theta_min      2.597
_cell_volume                     3012.9(6)
_computing_cell_refinement       'SAINT-Plus-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1999)'
_computing_data_reduction        SAINT-Plus-NT
_computing_molecular_graphics
;
ATOMS (Dowty, 2001) & SHELXTL (Sheldrick, 1997b)
;
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14574
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.495
_exptl_absorpt_correction_T_max  0.6465
_exptl_absorpt_correction_T_min  0.5154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.431
_refine_ls_extinction_coef       0.00294(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0191
_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^)+(0.0321P)^2^+0.0456P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0517
_reflns_number_gt                2697
_reflns_number_total             3074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1421.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom & difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3013.0(6)
_cod_database_code               2013276
_cod_database_fobs_code          2013276