Crystal structure of caesium(I) hydrogen maleate, Cs(C4H3O4)
Kutalmis Guven; Gamze Bakir; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 197–; doi:

data_8102655
_publ_section_title
;
 Crystal structure of caesium(I) hydrogen maleate, Cs(C4H3O4)
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              197
_journal_volume                  225
_journal_year                    2010
_chemical_compound_source        'synthesised by authors, see text'
_chemical_formula_moiety         'C4 H3 Cs O4'
_chemical_formula_sum            'C4 H3 Cs O4'
_chemical_formula_weight         247.97
_chemical_name_systematic
; 
Caesium(I) hydrogen maleate 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Jan 13, 2010'
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-13-01 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.597(2)
_cell_length_b                   8.7745(13)
_cell_length_c                   12.5721(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      8.525
_cell_measurement_theta_min      2.835
_cell_volume                     617.4(3)
_computing_cell_refinement
'MSC/AFC Diffractometer Control, (Molecular Structure Corporation, 1997)'
_computing_data_collection
'MSC/AFC Diffractometer Control, (Molecular Structure Corporation, 1997)'
_computing_data_reduction
'teXsan for Windows, (Molecular Structure Corporation, 1997) '
_computing_molecular_graphics
;
'Mercury, CSD 2.0. (Macrae <i>et al.</i>, 2008)'
;
_computing_publication_material  'publCIF, (Westrip, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2000
_diffrn_reflns_theta_full        39.99
_diffrn_reflns_theta_max         39.99
_diffrn_reflns_theta_min         2.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.933
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.436
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North, et al.,1968'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.619
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                1137
_reflns_number_total             2000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2902.cff
_cod_data_source_block           kutgam01
_cod_database_code               8102655