Poly[diaquadi-μ~6~-oxalato-μ~5~-oxalato-chromium(III)rubidium(I)]: a new supramolecular isomer
Kherfi, Hamza; Hamadène, Malika; Guehria-Laïdoudi, Achoura; Dahaoui, Slimane; Lecomte, Claude; Acta Crystallographica Section C 67 (2011) m85–m89; doi:10.1107/S0108270111005646

data_2018037
_publ_section_title
;
 Poly[diaquadi-\m~6~-oxalato-\m~5~-oxalato-chromium(III)rubidium(I)]: a
 new supramolecular isomer
;
_journal_coeditor_code           JZ3199
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m85
_journal_page_last               m89
_journal_paper_doi               10.1107/S0108270111005646
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cr Rb (C2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C4 H4 Cr O10 Rb'
_chemical_formula_sum            'C4 H4 Cr O10 Rb'
_chemical_formula_weight         349.54
_chemical_name_systematic
;
Poly[diaquadi-\m~6~-oxalato-\m~5~-oxalato-chromium(III)rubidium(I)]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 98.773(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.85060(10)
_cell_length_b                   10.5210(10)
_cell_length_c                   12.6995(2)
_cell_measurement_reflns_used    170
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.15
_cell_measurement_theta_min      3.19
_cell_volume                     904.61(9)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       \w
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18885
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.656
_exptl_absorpt_correction_T_max  0.264
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2009), based on expressions
derived by Clark & Reid (1995)]
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.463
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0276P)^2^+0.0505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0438
_reflns_number_gt                1938
_reflns_number_total             2178
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz3199.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018037
_cod_database_fobs_code          2018037