Poly[(μ-3,5-dinitrobenzoato)(μ-3,5-dinitrobenzoic acid)rubidium]
Miao, Yanqing; Fan, Tao; Acta Crystallographica Section E 67 (2011) m1040–; doi:10.1107/S160053681102513X

data_2230983
_publ_section_title
;
 Poly[(\m-3,5-dinitrobenzoato)(\m-3,5-dinitrobenzoic acid)rubidium]
;
_journal_coeditor_code           AA2010
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1040
_journal_paper_doi               10.1107/S160053681102513X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rb (C7 H3 N2 O6) (C7 H4 N2 O6)]'
_chemical_formula_moiety         'C14 H7 N4 O12 Rb'
_chemical_formula_sum            'C14 H7 N4 O12 Rb'
_chemical_formula_weight         508.71
_chemical_name_systematic
;
Poly[(\m-3,5-dinitrobenzoato)(\m-3,5-dinitrobenzoic acid)rubidium]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.4250(10)
_cell_angle_beta                 83.8210(10)
_cell_angle_gamma                67.5380(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4823(8)
_cell_length_b                   9.8136(8)
_cell_length_c                   11.4929(11)
_cell_measurement_reflns_used    2183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      2.33
_cell_volume                     918.42(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4661
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_T_max  0.6352
_exptl_absorpt_correction_T_min  0.3684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.375
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         3219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0471P)^2^+0.0239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0791
_reflns_number_gt                2758
_reflns_number_total             3219
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2010.cif
_cod_data_source_block           I
_cod_database_code               2230983
_cod_database_fobs_code          2230983