Crystal structure of aqua(2-(2pyridyl)benzimidazole)-(methanedisulfonato)copper(II), Cu(H2O)(C12H8N3)[CH2(SO3)2]
Wei-Qiu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 353–; doi:

data_8102711
_publ_section_title
;
 Crystal structure of
 aqua(2-(2pyridyl)benzimidazole)-(methanedisulfonato)copper(II),
 Cu(H2O)(C12H8N3)[CH2(SO3)2]
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              353
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C13 H12 Cu N3 O7 S2'
_chemical_formula_sum            'C13 H12 Cu N3 O7 S2'
_chemical_formula_weight         449.92
_chemical_melting_point          ?
_chemical_name_systematic
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Crystal structure of
aqua-(2-(2-pyridyl)benzimidazole)copper(II)methanedisulfonate,Cu(H~2~O)\
(C~12~H~8~N~3~)[CH~2~(SO~3~)~2~]

;
_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                109.022(5)
_cell_angle_beta                 99.214(5)
_cell_angle_gamma                101.017(5)
_cell_formula_units_Z            2
_cell_length_a                   6.9522(4)
_cell_length_b                   11.2534(6)
_cell_length_c                   11.4833(7)
_cell_measurement_reflns_used    2976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2181
_cell_measurement_theta_min      3.0665
_cell_volume                     809.40(9)
_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 0.991
_diffrn_measured_fraction_theta_max 0.824
_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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5630
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94398
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0278(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3639
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0313P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0675
_reflns_number_gt                2708
_reflns_number_total             3639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2989.cff
_cod_data_source_block           kan
_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_cell_volume        809.39(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102711