<i>cis</i>-Aquachloridobis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cobalt(II) chloride 2.5-hydrate
Arun Kumar, K.; Dayalan, A.; SethuSankar, K.; Acta Crystallographica Section E 65 (2009) m1300–m1301; doi:10.1107/S1600536809038422

data_2223887
_publ_section_title
;<i>cis</i>-Aquachloridobis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')cobalt(II)
 chloride 2.5-hydrate
;
_journal_coeditor_code           LH2895
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1300
_journal_page_last               m1301
_journal_paper_doi               10.1107/S1600536809038422
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co Cl (C12 H8 N2)2 (H2 O)] Cl, 2.5H2 O'
_chemical_formula_moiety         'C24 H18 Cl Co N4 O +, Cl -, 2.5(H2 O)'
_chemical_formula_sum            'C24 H23 Cl2 Co N4 O3.5'
_chemical_formula_weight         553.29
_chemical_name_systematic
;
<i>cis</i>-Aquachloridobis(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')cobalt(II) chloride 2.5-hydrate
;
_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                64.2240(10)
_cell_angle_beta                 86.377(2)
_cell_angle_gamma                78.3030(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6597(3)
_cell_length_b                   11.4386(3)
_cell_length_c                   12.9886(4)
_cell_measurement_reflns_used    7839
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.5
_cell_measurement_theta_min      2.7
_cell_volume                     1265.01(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.41
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.420
_refine_ls_extinction_coef       0.0038(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0685P)^2^+0.4443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                7380
_reflns_number_total             9683
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2895.cif
_cod_data_source_block           I
_cod_original_cell_volume        1265.01(6)
_cod_original_formula_sum        'C24 H23 Cl2 Co N4 O3.50'
_cod_database_code               2223887
_cod_database_fobs_code          2223887