Crystal structure of dipyrido[7,6-a:6',7'-c]-3-chloro-pyrido[2,3-b]-quinoxaline)-(naphthalene-1,4- dicarboxylato)lead(II), Pb(C17H8N4Cl)(C12H6O4)
Ji-Ku Wang; Hao Chen; Hong-Bin Xu; Zeitschrift für Kristallographie - New Crystal Structures 226 (2011) 361–; doi:

data_8103140
_publ_section_title
;
 Crystal structure of
 dipyrido[7,6-a:6',7'-c]-3-chloro-pyrido[2,3-b]-quinoxaline)-(naphthalene-1,4-
 dicarboxylato)lead(II), Pb(C17H8N4Cl)(C12H6O4)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              361
_journal_volume                  226
_journal_year                    2011
_chemical_formula_moiety         'C29 H12 Cl N4 O4 Pb'
_chemical_formula_sum            'C29 H12 Cl N4 O4 Pb'
_chemical_formula_weight         737.08
_chemical_name_systematic
;
[[dipyrido[7,6 -a:6',7'-c]-3-chloropyrido[2,3-<i>b</i>]quinoxaline)lead(II)]-
naphthalene-1,4-dicarboxylato], 
[Pb(C~17~H~8~N~4~Cl)~2~(C~12~H~6~O~4~)]
;
_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                80.808(5)
_cell_angle_beta                 81.973(5)
_cell_angle_gamma                79.638(5)
_cell_formula_units_Z            2
_cell_length_a                   10.310(5)
_cell_length_b                   10.521(5)
_cell_length_c                   12.168(5)
_cell_measurement_reflns_used    4456
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      1.71
_cell_volume                     1273.3(10)
_computing_cell_refinement       'SMART (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.777
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.395
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         4456
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0511
_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^)+(0.0870P)^2^+1.4783P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                3850
_reflns_number_total             4456
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1267-3386.cff
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '- P1'
_cod_database_code               8103140