Bis[μ-1-(1,10-phenanthrolin-2-yl)-2-pyridone]bis{aqua[1-(1,10-phenanthrolin-2-yl)-2-pyridone]cadmium(II)} tetrakis(perchlorate)
Liu, Qi Sheng; Liu, Lian Dong; Shi, Jing Min; Acta Crystallographica Section C 64 (2008) m58–m60; doi:10.1107/S0108270107063718

data_2016398
_publ_section_title
;Bis[\m-1-(1,10-phenanthrolin-2-yl)-2-pyridone]bis{aqua[1-(1,10-phenanthrolin-2-yl)-2-pyridone]cadmium(II)}
 tetrakis(perchlorate)
;
_journal_coeditor_code           LN3071
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m58
_journal_page_last               m60
_journal_paper_doi               10.1107/S0108270107063718
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd2 (C17 H11 N3 O)4 (H2 O)2] (Cl O4)4'
_chemical_formula_sum            'C68 H48 Cd2 Cl4 N12 O22'
_chemical_formula_weight         1751.78
_chemical_name_systematic
;Bis[\m-1-(1,10-phenanthrolin-2-yl)-2-pyridone]bis{aqua[1-(1,10-phenanthrolin-2-
yl)-2-pyridone]cadmium(II)}
 tetrakis(perchlorate)
;
_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                107.317(2)
_cell_angle_beta                 106.340(2)
_cell_angle_gamma                91.838(2)
_cell_formula_units_Z            1
_cell_length_a                   11.681(2)
_cell_length_b                   12.437(2)
_cell_length_c                   12.709(2)
_cell_measurement_reflns_used    2995
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.0055
_cell_measurement_theta_min      2.03545
_cell_volume                     1677.9(5)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL  (Bruker, 2001)'
_computing_publication_material  'SHELXTL  (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL  (Bruker, 2001)'
_computing_structure_solution    'SHELXTL  (Bruker, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9002
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.884
_exptl_absorpt_correction_T_max  0.9168
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.352
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0572P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                5004
_reflns_number_total             6304
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ln3071.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.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

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.

'_geom_bond_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016398
_cod_database_fobs_code          2016398