Barium Oxalates Combined with Oxo-Anions and Organic Cations: Syntheses and Structures of Ba2(C2O4)(H2PO3)2 and C2H10N2 Ba(H2O)2(HC2O4)4
Iveson, Samuel J.; Johnston, Chloe B.; Harrison, William T.A.; Crystals 1 (2012) 59–68; doi:10.3390/cryst1020059

data_1508406
_publ_section_title
;
 Barium Oxalates Combined with Oxo-Anions and Organic Cations: Syntheses
 and Structures of Ba2(C2O4)(H2PO3)2 and C2H10N2 Ba(H2O)2(HC2O4)4
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              59
_journal_page_last               68
_journal_paper_doi               10.3390/cryst1020059
_journal_volume                  1
_journal_year                    2012
_chemical_formula_moiety         'C H2 Ba O5 P'
_chemical_formula_sum            'C H2 Ba O5 P'
_chemical_formula_weight         262.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.788(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.3829(3)
_cell_length_b                   7.9124(2)
_cell_length_c                   11.0858(3)
_cell_measurement_reflns_used    5040
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     986.10(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5117
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    8.304
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         1133
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0164
_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^)+(0.0000P)^2^+3.6002P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0396
_reflns_number_gt                1115
_reflns_number_total             1133
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file
CH2BaO5P_C2_c_crystals-01-00059-s001_oxal1_DC151.CIF
_cod_data_source_block           si501_chateigner_1508406
_cod_depositor_comments          'journal volume and issue reversed'
_cod_original_cell_volume        986.10(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1508406