Diaquabis[1,4-bis(1-imidazolyl)benzene]trinitratolanthanum(III) 1,4-bis(1-imidazolyl)benzene hemisolvate monohydrate
Wei-Yin Sun; Zheng-Hua Zhang; Jin-Mao Zhong; Hiroyuki Kawaguchi; Acta Crystallographica Section E 61 (2005) m1876–m1877; doi:10.1107/S1600536805026954

data_2206786
_publ_section_title
;
 Diaquabis[1,4-bis(1-imidazolyl)benzene]trinitratolanthanum(III)
 1,4-bis(1-imidazolyl)benzene hemisolvate monohydrate
;
_journal_coeditor_code           SG6023
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1876
_journal_page_last               m1877
_journal_paper_doi               10.1107/S1600536805026954
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac
'[La (N O3)2 (C12 H10 N4)2 (H2 O)2], 0.5C12 H10 N4, H2 O'
_chemical_formula_moiety         'C30 H31 La N13 O12'
_chemical_formula_sum            'C30 H31 La N13 O12'
_chemical_formula_weight         904.56
_chemical_name_systematic
;
Diaquabis[1,4-bis(1-imidazolyl)benzene]trinitratolanthanum(III)
1,4-bis(1-imidazolyl)benzene hemisolvate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.510(11)
_cell_angle_beta                 90.343(2)
_cell_angle_gamma                114.825(10)
_cell_formula_units_Z            2
_cell_length_a                   12.334(9)
_cell_length_b                   12.980(11)
_cell_length_c                   13.688(10)
_cell_measurement_reflns_used    6488
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1801(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2003)'
_computing_molecular_graphics    'program (reference)?'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9194
_diffrn_measured_fraction_theta_max 0.9216
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27576
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             910.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.38
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7593
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0008Fo^2^ + \s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                7085
_reflns_number_total             7594
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sg6023.cif
_cod_data_source_block           I
_cod_original_cell_volume        1801.(2)
_cod_database_code               2206786