Crystal structure of diaqua(1,10-phenanthroline)nickel(II) methanedisulfonate, Ni(H2O)2(C12H8N2)[CH2(SO3)2]
Wei-Qiu; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 329–; doi:

data_8102692
_publ_section_title
;
 Crystal structure of diaqua(1,10-phenanthroline)nickel(II)
 methanedisulfonate, Ni(H2O)2(C12H8N2)[CH2(SO3)2]
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              329
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C13 H14 Ni N2 O8 S2'
_chemical_formula_sum            'C13 H14 N2 Ni O8 S2'
_chemical_formula_weight         449.09
_chemical_melting_point          ?
_chemical_name_common
'diaqua-(1,10-phenanthroline)ni ckel(II)methanedisulfonate'
_chemical_name_systematic
;
diaqua-(1,10-phenanthroline)nickel(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                85.227(4)
_cell_angle_beta                 78.052(4)
_cell_angle_gamma                87.500(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6399(3)
_cell_length_b                   9.5157(4)
_cell_length_c                   11.9884(6)
_cell_measurement_reflns_used    4843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0679
_cell_measurement_theta_min      2.8592
_cell_volume                     849.40(7)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis [2]'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 [4] (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.860
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7980
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    1.434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Oxford Diffraction: CrysAlis [2].
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3923
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0257
_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^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3130
_reflns_number_total             3923
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2960.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 
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_cod_original_cell_volume        849.40(6)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               8102692