Crystal structure of diaqua(2,2'-bipydine)-(methanedisulfonato)copper(II) hydrate, Cu(H2O)2(C10H8N2)[CH2(SO3)2] · H2
Dao-Cheng Xia; Ying-Ying Liu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 437–; doi:

data_8102770
_publ_section_title
;
 Crystal structure of
 diaqua(2,2'-bipydine)-(methanedisulfonato)copper(II) hydrate,
 Cu(H2O)2(C10H8N2)[CH2(SO3)2] &#x00B7; H2
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_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              437
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C11 H16 Cu N2 O9 S2'
_chemical_formula_sum            'C2.93 H4.27 Cu0.27 N0.53 O2.4 S0.53'
_chemical_formula_weight         119.44
_chemical_melting_point          ?
_chemical_name_systematic
;
 (2,2'-bipydine)-(methanedisulfonato)copper(II) trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-05-15 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.908(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0547(2)
_cell_length_b                   15.0393(4)
_cell_length_c                   15.5866(5)
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1406
_cell_measurement_theta_min      3.2404
_cell_volume                     1618.12(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [1]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [3](Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.838
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.22
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66861
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                2521
_reflns_number_total             3690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3067.cff
_cod_data_source_block           1
_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 
;
_cod_original_sg_symbol_H-M      p21/n
_cod_original_formula_sum        'C2.93 H4.27 Cu0.27 N0.53 O2.40 S0.53'
_cod_database_code               8102770