Poly[bis(μ-2-amino-4-nitrobenzoato)di-μ-aqua-dirubidium]
Smith, Graham; Acta Crystallographica Section E 70 (2014) m192–m193; doi:10.1107/S1600536814008861

data_2239508
_publ_section_title
;
 Poly[bis(\m-2-amino-4-nitrobenzoato)di-\m-aqua-dirubidium]
;
_journal_coeditor_code           WM5020
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m192
_journal_page_last               m193
_journal_paper_doi               10.1107/S1600536814008861
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Rb (C7 H5 N2 O4) (H2 O)'
_chemical_formula_moiety         'C7 H7 N2 O5 Rb'
_chemical_formula_sum            'C7 H7 N2 O5 Rb'
_chemical_formula_weight         289.61
_chemical_name_common            'rubidium 4-nitroanthranilate monohydrate'
_chemical_name_systematic
;
Poly[bis(\m-2-amino-4-nitrobenzoato)di-\m-aqua-dirubidium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.996(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2938(9)
_cell_length_b                   6.8601(3)
_cell_length_c                   17.8075(10)
_cell_measurement_reflns_used    1131
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      3.37
_cell_volume                     1839.95(17)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2013)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2013)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6954
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.386
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2013)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0163P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0749
_reflns_number_gt                2708
_reflns_number_total             3634
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5020sup1.cf
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H14 N4 O10 Rb2'
_cod_original_formula_weight         569.23
_cod_original_formula_moiety         'C14 H14 N4 O10 Rb2'
_cod_original_formula_iupac          '[Rb2 (C7 H5 N2 O4)2 (H2 O)2]'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2239508
_cod_database_fobs_code          2239508