Hemi[4-(carboxymethoxy)phenylsulfanylacetato-κ^2^<i>O,O</i>']hemi[4-(carboxymethylsulfanyl)phenyloxyacetato]bis(1,10-phenanthroline-κ^2^<i>N,N</i>')cadmium(II) 4-(carboxymethoxy)phenylsulfanylacetate dihydrate
Huo, Li-Hua; Gao, Shan; Zhao, Hui; Ng, Seik Weng; Acta Crystallographica Section E 61 (2005) m727–m729; doi:10.1107/S1600536805006665

data_2205607
_publ_section_title
;Hemi[4-(carboxymethoxy)phenylsulfanylacetato-\k^2^<i>O,O</i>']hemi[4-(carboxymethylsulfanyl)phenyloxyacetato]bis(1,10-phenanthroline-\k^2^<i>N,N</i>')cadmium(II)
 4-(carboxymethoxy)phenylsulfanylacetate dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m727
_journal_page_last               m729
_journal_paper_doi               10.1107/S1600536805006665
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[Cd (C10 H9 O5 S) (C12 H8 N2)2] (C10 H9 O5 S), 2H2 O'
_chemical_formula_moiety         'C34 H25 Cd N4 O5 S +, C10 H9 O5 S -, 2H2 O'
_chemical_formula_sum            'C44 H38 Cd N4 O12 S2'
_chemical_formula_weight         991.30
_chemical_name_systematic
;
Hemi[4-(carboxymethoxy)phenylsulfanylacetato-\k^2^O,O']hemi[4-
(carboxymethylsulfanyl)phenyloxyacetato]bis(1,10-phenanthroline-
\k^2^N,N')cadmium(II) 4-(carboxymethoxy)phenylsulfanylacetate 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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.740(10)
_cell_angle_beta                 93.450(10)
_cell_angle_gamma                100.090(10)
_cell_formula_units_Z            2
_cell_length_a                   11.496(2)
_cell_length_b                   13.755(3)
_cell_length_c                   15.052(3)
_cell_measurement_reflns_used    20057
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     2172.1(8)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 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 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.030
_diffrn_reflns_av_sigmaI/netI    0.043
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21315
_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    0.667
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.51
_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     583
_refine_ls_number_reflns         9744
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          0.091
_refine_ls_R_factor_gt           0.062
_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^)+(0.1247P)^2^+0.1528P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.181
_refine_ls_wR_factor_ref         0.203
_reflns_number_gt                6669
_reflns_number_total             9744
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6040.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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' 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 'difmap & geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2172.2(8)
_cod_database_code               2205607
_cod_database_fobs_code          2205607