Crystal structure of dilead(II) 2,2'-iminodiethanolate dibromide, Pb~2~Br~2~(C~4~H~9~O~2~N)
Keller, Hans-Lothar; Oldag, Thorsten; Ewald, Bastian; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 235–236; doi:

data_8102131
_publ_section_title
;
Crystal structure of dilead(II) 2,2'-iminodiethanolate dibromide, 
Pb~2~Br~2~(C~4~H~9~O~2~N)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              235
_journal_page_last               236
_journal_volume                  222
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C4 H9 Br2 N O2 Pb2'
_chemical_formula_structural     Pb2Br2(C4H9O2N)
_chemical_formula_sum            'C4 H9 Br2 N O2 Pb2'
_chemical_formula_weight         677.32
_chemical_name_systematic
;
dilead(II) 2,2'-iminodiethanolate dibromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-01-31T09:46:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.72(9)
_cell_angle_beta                 69.71(8)
_cell_angle_gamma                81.48(9)
_cell_formula_units_Z            4
_cell_length_a                   9.281(2)
_cell_length_b                   9.311(2)
_cell_length_c                   13.085(3)
_cell_measurement_reflns_used    20431
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      3.81
_cell_volume                     1048.9(7)
_computing_cell_refinement       'EVAL-CCD (Bruker-Nonius, 2004)'
_computing_data_collection       'HKL2000 Suite (Bruker-Nonius, 2003)'
_computing_data_reduction        'EVAL-CCD (Bruker-Nonius, 2004)'
_computing_molecular_graphics    'Diamond 2.1e (Crystal Impact GbR, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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_radiation_wavelength_id  x1
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20431
_diffrn_reflns_theta_full        31
_diffrn_reflns_theta_max         31
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    39.639
_exptl_absorpt_correction_T_max  0.1096
_exptl_absorpt_correction_T_min  0.0296
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1160
_exptl_crystal_id                1
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.403
_refine_diff_density_min         -4.323
_refine_ls_extinction_coef       0.00148(9)
_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   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         6586
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+8.7758P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                5326
_reflns_number_total             6586
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2015.cff
_cod_data_source_block           Pb2Br2_C4H9O2N
_cod_original_cell_volume        1048.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102131