Crystal structure of bis(1,10-phenanthroline-N,N')-bis(2-bromobenzoato) lead(II) hydrate (1:2.5), [Pb(C~7~H~4~O~2~Br)~2~(C~12~H~8~N~2~)~2~] · 2.5H~2~O
Zhang, B.-S.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 511–513; doi:

data_8102069
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-N,N')-bis(2-bromobenzoato)
lead(II) hydrate (1:2.5), [Pb(C~7~H~4~O~2~Br)~2~(C~12~H~8~N~2~)~2~] 
&#x00B7; 2.5H~2~O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              511
_journal_page_last               513
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     '[Pb(C7H4O2Br)2(C12H8N2)2] &#x00B7; 2.5H2O'
_chemical_formula_sum            'C76 H58 Br4 N8 O13 Pb2'
_chemical_formula_weight         2025.32
_chemical_name_systematic
; 
bis(1,10-phenanthroline-N,N')bis(2-bromo-benzoato)lead(II) hydrate (1:2.5)
;
_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                95.1320(10)
_cell_angle_beta                 112.6900(10)
_cell_angle_gamma                103.8950(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6717(2)
_cell_length_b                   12.5543(2)
_cell_length_c                   13.6995(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1760.28(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38709
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    7.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.264
_refine_diff_density_min         -1.894
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0672P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1152
_reflns_number_gt                7226
_reflns_number_total             10089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1903.cff
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102069