Poly[tetraaqua-μ~3~-benzene-1,2-dicarboxylato-μ~3~-bromido-penta-μ~2~-bromido-octa-μ~3~-isonicotinato-heptacopper(I)trilanthanum(III)]
Wang, Guo-Ming; Li, Zeng-Xin; Xue, Shu-Yun; Liu, Hui-Luan; Acta Crystallographica Section E 65 (2009) m550–m551; doi:10.1107/S1600536809014081

data_2221812
_publ_section_title
Poly[tetraaqua-\m~3~-benzene-1,2-dicarboxylato-\m~3~-bromido-penta-\m~2~-bromido-octa-\m~3~-isonicotinato-heptacopper(I)trilanthanum(III)]
_journal_coeditor_code           SJ2614
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m550
_journal_page_last               m551
_journal_paper_doi               10.1107/S1600536809014081
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu7 La3 Br6 (C6 H4 N O2)8 (C8 H4 O4) (H2 O)4]'
_chemical_formula_moiety         'C56 H44 Br6 Cu7 La3 N8 O24'
_chemical_formula_sum            'C56 H44 Br6 Cu7 La3 N8 O24'
_chemical_formula_weight         2553.96
_chemical_name_systematic
;
Poly[tetraaqua-\m~3~-benzene-1,2-dicarboxylato-\m~3~-bromido-penta-\m~2~-
bromido-octa-\m~3~-isonicotinato-heptacopper(I)trilanthanum(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.480(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1071(5)
_cell_length_b                   19.6311(3)
_cell_length_c                   34.4015(2)
_cell_measurement_reflns_used    52743
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.19
_cell_volume                     6819.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            52743
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.571
_exptl_absorpt_correction_T_max  0.5490
_exptl_absorpt_correction_T_min  0.3128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4848
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.731
_refine_diff_density_min         -2.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         13363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0498P)^2^+4.7192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                9870
_reflns_number_total             13363
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2614.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2221812
_cod_database_fobs_code          2221812