catena-Poly[[(1,10-phenanthroline-κN,N')lead(II)]-di-μ-nitrato-κO,O':O'';κO:O',O''-[(1,10-phenanthroline-κN,N')lead(II)]-bis-(μ-2,2,2-trichloro-acetato-κO:O')].
Shahverdizadeh, Gholam Hossein; Ng, Seik Weng; Tiekink, Edward R. T.; Mirtamizdoust, Babak; Acta crystallographica. Section E, Structure reports online 68 (2012) m237–8; doi:10.1107/S1600536812003595

data_2311109
_publ_section_title
;
 catena-Poly[[(1,10-phenanthroline-\kN,N')lead(II)]-di-\m-nitrato-\kO,O':O'';\kO:O',O''-[(1,10-phenanthroline-\kN,N')lead(II)]-bis-(\m-2,2,2-trichloro-acetato-\kO:O')].
;
_journal_coeditor_code           HG5168
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              m237
_journal_page_last               8
_journal_paper_doi               10.1107/S1600536812003595
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pb2 (C2 Cl3 O2)2 (N O3)2 (C12 H8 N2)2]'
_chemical_formula_moiety         'C14 H8 Cl3 N3 O5 Pb'
_chemical_formula_sum            'C14 H8 Cl3 N3 O5 Pb'
_chemical_formula_weight         1223.54
_chemical_name_systematic
;
<i>catena</i>-Poly[[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')lead(II)]-
di-\m-nitrato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>'';
\k^3^<i>O</i>:<i>O</i>',<i>O</i>''-[(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')lead(II)]-bis(\m-2,2,2-trichloroacetato-
\k^2^<i>O</i>:<i>O</i>')]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                109.427(3)
_cell_angle_beta                 99.019(3)
_cell_angle_gamma                106.199(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8852(3)
_cell_length_b                   9.7465(3)
_cell_length_c                   11.1570(3)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5019
_cell_measurement_theta_min      2.3659
_cell_volume                     841.13(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
X-SEED (Barbour, 2001) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12671
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.37
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.539
_exptl_absorpt_correction_T_max  0.4188
_exptl_absorpt_correction_T_min  0.2270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.965
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                3740
_reflns_number_total             3899
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg5168sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2023-01-25
Z value fixed to be consistent with given formula
                 miguel
;
_cod_original_formula_units_Z            1
_cod_original_cell_volume        841.13(4)
_cod_database_code               2311109