Crystal structure of diaqua(1,10-phenanthroline)cadmium(II) methanedisulfonate, Cd(H2O)2(C12H8N2)[CH2(SO3)2]
Dao-Cheng Xia; Ying-Ying Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 527–; doi:

data_8102760
_publ_section_title
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 Crystal structure of diaqua(1,10-phenanthroline)cadmium(II)
 methanedisulfonate, Cd(H2O)2(C12H8N2)[CH2(SO3)2]
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              527
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C13 H14 Cd N2 O8 S2'
_chemical_formula_sum            'C13 H14 Cd N2 O8 S2'
_chemical_formula_weight         502.78
_chemical_melting_point          ?
_chemical_name_systematic
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 diaqua(1,10-phenanthroline) cadmium (II)methanedisulfonate
;
_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                83.706(6)
_cell_angle_beta                 72.775(5)
_cell_angle_gamma                86.733(6)
_cell_formula_units_Z            2
_cell_length_a                   7.8909(5)
_cell_length_b                   9.6712(7)
_cell_length_c                   12.2389(7)
_cell_measurement_reflns_used    3476
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2333
_cell_measurement_theta_min      3.4194
_cell_volume                     886.44(10)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [3]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [5] (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [4]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6337
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.31
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87273
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.886
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0253P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                3072
_reflns_number_total             4010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3055.cff
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
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_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8102760