Crystal structure of diaqua-(1,10-phenanthroline)cobalt(II) methanedisulfonate, Co(H2O)2(C12H8N2)[CH2(SO3)2]
Wei-Qiu Kan; Jian-Fang Ma; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 171–; doi:

data_8102636
_publ_section_title
;
 Crystal structure of diaqua-(1,10-phenanthroline)cobalt(II)
 methanedisulfonate, Co(H2O)2(C12H8N2)[CH2(SO3)2]
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              171
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C13 H14 Co N2 O8 S2'
_chemical_formula_sum            'C13 H14 Co N2 O8 S2'
_chemical_formula_weight         449.31
_chemical_melting_point          ?
_chemical_name_common
;
Diaqua(1,10-phenanthroline)Co(II) methanedisulfonate
;
_chemical_name_systematic
;
 Diaqua(1,10-phenanthroline)Co(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                84.689(12)
_cell_angle_beta                 77.452(9)
_cell_angle_gamma                87.400(11)
_cell_formula_units_Z            2
_cell_length_a                   7.6945(8)
_cell_length_b                   9.5636(16)
_cell_length_c                   12.0123(14)
_cell_measurement_reflns_used    2777
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1068
_cell_measurement_theta_min      3.4907
_cell_volume                     858.8(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.846
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6521
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Oxford Diffraction: CrysAlis.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3909
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.870
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0282P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                2729
_reflns_number_total             3909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2877.cff
_cod_data_source_block           p-1
_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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

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               8102636