Crystal structure of bis(1,10-phenanthroline-N,N')bis(2-chlorobenzoato) lead(II) hydrate (1:2.5), [Pb(C~7~H~4~O~2~Cl)~2~(C~12~H~8~N~2~)~2~] · 2.5H~2~O
Guo, H.-M.; Zhang, B.-S.; Wang, Y.-H.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 352–354; doi:

data_8102012
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-N,N')bis(2-chlorobenzoato)
lead(II) hydrate (1:2.5), [Pb(C~7~H~4~O~2~Cl)~2~(C~12~H~8~N~2~)~2~] 
&#x00B7; 2.5H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              352
_journal_page_last               354
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Pb(C7H4O2Cl)2(C12H8N2)2] &#x00B7; 2.5H2O'
_chemical_formula_sum            'C38 H29 Cl2 N4 O6.5 Pb'
_chemical_formula_weight         923.74
_chemical_name_systematic
; 
bis(1,10-phenanthroline-N,N')bis(2-chloro-benzoato)lead(II), 
;
_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                95.34(3)
_cell_angle_beta                 112.60(3)
_cell_angle_gamma                103.23(3)
_cell_formula_units_Z            2
_cell_length_a                   11.548(2)
_cell_length_b                   12.532(3)
_cell_length_c                   13.661(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1740.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD II'
_diffrn_measurement_method       phi/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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19554
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    5.056
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar-like
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8603
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0379P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                6552
_reflns_number_total             8603
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1827.cff
_cod_data_source_block           b
_cod_original_cell_volume        1740.5(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102012