Crystal structure of diaquabis(1,10-phenanthroline-κ^2^N,N') sodium chloride, [Na(H~2~O)~2~(C~12~H~8~N~2~)~2~]Cl
Zhang, B.-S.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 509–510; doi:

data_8102063
_publ_section_title
;
Crystal structure of diaquabis(1,10-phenanthroline-\k^2^N,N')
sodium chloride, [Na(H~2~O)~2~(C~12~H~8~N~2~)~2~]Cl
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_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              509
_journal_page_last               510
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Na(H2O)2(C10H8N2)2]Cl'
_chemical_formula_sum            'C24 H20 Cl N4 Na O2'
_chemical_formula_weight         454.88
_chemical_name_systematic
' diaquabis(1,10-phenanthroline-k^2^N,N')sodium chloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.352(3)
_cell_length_b                   15.579(3)
_cell_length_c                   9.1318(18)
_cell_measurement_reflns_used    12362
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.535
_cell_measurement_theta_min      2.995
_cell_volume                     2251.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       omega
_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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            21760
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       0.0012(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   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0725P)^2^+0.1761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                2597
_reflns_number_total             5131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1896.cff
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102063