Poly[tetra-μ-aqua-diaquatetrakis[μ-(<i>E</i>)-2-nitrocinnamato]tetrarubidium]
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 67 (2011) m1594–m1595; doi:10.1107/S1600536811043406

data_2232498
_publ_section_title
;
 Poly[tetra-\m-aqua-diaquatetrakis[\m-(<i>E</i>)-2-nitrocinnamato]tetrarubidium]
;
_journal_coeditor_code           WM2542
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1594
_journal_page_last               m1595
_journal_paper_doi               10.1107/S1600536811043406
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Rb (C9 H6 N O4) (H2 O)1.5'
_chemical_formula_moiety         'C9 H9 N O5.5 Rb'
_chemical_formula_sum            'C9 H9 N O5.5 Rb'
_chemical_formula_weight         304.64
_chemical_name_common
'rubidium <i>trans</i>-2-nitrocinnamate 1.5 hydrate'
_chemical_name_systematic
;
Poly[tetra-\m-aqua-diaquatetrakis[\m-(<i>E</i>)-2-nitrocinnamato]tetrarubidium]
;
_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           SHELXL97
_cell_angle_alpha                89.5447(15)
_cell_angle_beta                 88.6733(16)
_cell_angle_gamma                84.8679(16)
_cell_formula_units_Z            8
_cell_length_a                   7.02312(14)
_cell_length_b                   7.77072(15)
_cell_length_c                   41.1902(8)
_cell_measurement_reflns_used    10977
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      3.23
_cell_volume                     2238.29(8)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD detector'
_diffrn_measurement_method       \w
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            26954
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.435
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0237P)^2^ where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                6333
_reflns_number_total             8812
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2542.cif
_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            'C36 H36 N4 O22 Rb4'
_cod_original_formula_weight         1218.57
_cod_original_formula_moiety         'C36 H36 N4 O22 Rb4'
_cod_original_formula_iupac          '[Rb4 (C9 H6 N O4)4 (H2 O)6]'
_cod_original_formula_units_Z            2
_cod_database_code               2232498
_cod_database_fobs_code          2232498