Bis(μ-3-nitrobenzene-1,2-dicarboxylato)-κ^8^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^3^;O^3^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^1^-bis[triaqua(2-carboxy-3-nitrobenzoato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III)] dihydrate
Xiong, Li-Qin; Qi, Chuan-Min; Acta Crystallographica Section C 63 (2007) m10–m12; doi:10.1107/S0108270106047822

data_2015721
_publ_section_title
;Bis(\m-3-nitrobenzene-1,2-dicarboxylato)-\k^8^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^3^;O^3^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^1^-bis[triaqua(2-carboxy-3-nitrobenzoato-\k^2^<i>O</i>,<i>O</i>')lanthanum(III)]
 dihydrate
;
_journal_coeditor_code           AV3048
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m10
_journal_page_last               m12
_journal_paper_doi               10.1107/S0108270106047822
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C32 H26 La2 N4 O30, 2H2 O'
_chemical_formula_sum            'C32 H30 La2 N4 O32'
_chemical_formula_weight         1260.42
_chemical_name_systematic
;Bis(\m-3-nitro-1,2-benzenedicarboxylato)
-\k^8^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^3^;O^3^,<i>O</i>^2^:\
<i>O</i>^2^,<i>O</i>^1^
-bis[triaqua(3-nitro-2-carboxybenzoato-\k^2^<i>O</i>,<i>O</i>')lanthanum(III)]
dihydrate
;
_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
_cell_angle_alpha                100.828(2)
_cell_angle_beta                 90.935(2)
_cell_angle_gamma                104.581(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1700(12)
_cell_length_b                   8.9036(13)
_cell_length_c                   15.279(2)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.58
_cell_volume                     1054.1(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5399
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.41
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.899
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.3043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                3350
_reflns_number_total             3711
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2015721
_cod_database_fobs_code          2015721