Poly[guanidinium [tri-μ-formato-κ^6^<i>O</i>:<i>O</i>'-formato-κ^2^<i>O</i>,<i>O</i>'-yttrium(III)]]
Rodriguez, Mark A.; Sava Gallis, Dorina F.; Nenoff, Tina M.; Acta Crystallographica Section E 70 (2014) m261–m262; doi:10.1107/S1600536814013440

data_2239678
_publ_section_title
;
 Poly[guanidinium
 [tri-\m-formato-\k^6^<i>O</i>:<i>O</i>'-formato-\k^2^<i>O</i>,<i>O</i>'-yttrium(III)]]
;
_journal_coeditor_code           BV2234
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m261
_journal_page_last               m262
_journal_paper_doi               10.1107/S1600536814013440
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C H6 N3) [Y (C1 H1 O2)4]'
_chemical_formula_moiety         'C H6 N3 +, C4 H4 O8 Y -'
_chemical_formula_sum            'C5 H10 N3 O8 Y'
_chemical_formula_weight         329.07
_chemical_name_systematic
'Poly[guanidinium [tri-\m-formato-\k^6^<i>O</i>:<i>O</i>'-formato-\k^2^<i>O</i>,<i>O</i>'-yttrium(III)]]'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6537(13)
_cell_length_b                   8.0998(15)
_cell_length_c                   20.179(4)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     1087.5(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    '<i>MaterialsStudio</i> (Accelrys, 2013)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.018
_exptl_absorpt_coefficient_mu    5.400
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.251
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 835 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons & Flack, 2004)
;
_refine_ls_abs_structure_Flack   0.000(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0170
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0265P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0364
_reflns_number_gt                2219
_reflns_number_total             2428
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2234sup1.cf
_cod_data_source_block           I
_cod_database_code               2239678
_cod_database_fobs_code          2239678
_shelx_estimated_absorpt_t_min   0.255
_shelx_estimated_absorpt_t_max   0.563
_shelx_hkl_checksum              95933
_shelx_res_checksum              1015
_shelxl_version_number           2.013