Poly[μ~5~-{hydrogen bis[(<i>E</i>)-cinnamato]}-caesium]
Smith, Graham; Acta Crystallographica Section E 70 (2014) m43–m44; doi:10.1107/S1600536814000804

data_2239075
_publ_section_title
;
 Poly[\m~5~-{hydrogen bis[(<i>E</i>)-cinnamato]}-caesium]
;
_journal_coeditor_code           WM2798
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m43
_journal_page_last               m44
_journal_paper_doi               10.1107/S1600536814000804
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cs (C9 H7 O2) (C9 H8 O2)]'
_chemical_formula_moiety         'C18 H15 Cs O4'
_chemical_formula_sum            'C18 H15 Cs O4'
_chemical_formula_weight         428.21
_chemical_name_common            'caesium cinnamate cinnamic acid'
_chemical_name_systematic
;
Poly[\m~5~-{hydrogen bis[(<i>E</i>)-cinnamato]}-caesium]
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 98.733(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8608(6)
_cell_length_b                   5.6985(7)
_cell_length_c                   38.817(3)
_cell_measurement_reflns_used    1674
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      3.59
_cell_volume                     1718.6(3)
_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      200.0(10)
_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 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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6675
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.171
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2013)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.261
_refine_diff_density_min         -2.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0708
_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^)+(0.0200P)^2^+18.34P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1435
_reflns_number_gt                2552
_reflns_number_total             3353
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2798sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               2239075
_cod_database_fobs_code          2239075