μ-3-(Carboxylatomethoxy)phenylsulfanylacetato-κ<i>O</i>:<i>O</i>'-bis[aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)] dinitrate
Huo, Li-Hua; Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m2357–m2358; doi:10.1107/S1600536805033271

data_2207407
_publ_section_title
;\m-3-(Carboxylatomethoxy)phenylsulfanylacetato-\k<i>O</i>:<i>O</i>'-bis[aquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cadmium(II)]
 dinitrate
;
_journal_coeditor_code           XU6065
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2357
_journal_page_last               m2358
_journal_paper_doi               10.1107/S1600536805033271
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cd2 (C10 H9 O5 S) (C12 H8 N2)4 (H2 O)2] (N O3)2'
_chemical_formula_moiety         'C58 H44 Cd2 N8 O7 S 2+ , 2N O3 -'
_chemical_formula_sum            'C58 H44 Cd2 N10 O13 S'
_chemical_formula_weight         1345.89
_chemical_name_systematic
;
\m-3-(Carboxylatomethoxy)phenylsulfanylacetato-\kO:O'-bis[aquabis(1,10-
phenanthroline-\k^2^N,N')cadmium(II)] dinitrate
;
_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           SHELXL97
_cell_angle_alpha                96.70(3)
_cell_angle_beta                 100.37(3)
_cell_angle_gamma                101.49(3)
_cell_formula_units_Z            1
_cell_length_a                   8.157(2)
_cell_length_b                   12.355(3)
_cell_length_c                   13.932(3)
_cell_measurement_reflns_used    12523
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1336.4(6)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.020
_diffrn_reflns_av_sigmaI/netI    0.026
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13173
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.839
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.044
_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^)+(0.096P)^2^+0.2549P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.132
_refine_ls_wR_factor_ref         0.140
_reflns_number_gt                5103
_reflns_number_total             6052
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6065.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_database_code               2207407
_cod_database_fobs_code          2207407