#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/97/2229784.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229784
loop_
_publ_author_name
'Meng, Yan'
_publ_section_title
;
 Poly[(μ-2-hydroxy-3,5-dinitrobenzoato)rubidium]
;
_journal_coeditor_code           OM2407
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m454
_journal_paper_doi               10.1107/S1600536811008476
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Rb (C7 H3 N2 O7)]'
_chemical_formula_moiety         'C7 H3 N2 O7 Rb'
_chemical_formula_sum            'C7 H3 N2 O7 Rb'
_chemical_formula_weight         312.58
_chemical_name_systematic
;
Poly[(μ-2-hydroxy-3,5-dinitrobenzoato)rubidium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5957(15)
_cell_length_b                   7.2971(15)
_cell_length_c                   17.036(3)
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.04
_cell_volume                     940.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT(Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8781
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 460
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.295
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.590
_refine_diff_density_min         -1.283
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0437
_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/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                1548
_reflns_number_total             1715
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om2407.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2229784
_cod_database_fobs_code          2229784
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rb Rb1 1.61252(5) 1.14921(5) 0.20167(2) 0.0369(2) Uani d . 1 . .
C C1 1.2759(5) 0.8926(5) 0.1057(2) 0.0273(8) Uani d . 1 . .
C C2 1.1105(5) 0.8137(5) 0.0645(2) 0.0242(8) Uani d . 1 . .
C C3 1.0990(5) 0.7877(5) -0.0199(2) 0.0241(8) Uani d . 1 . .
C C4 0.9370(5) 0.7063(5) -0.0527(2) 0.0247(8) Uani d . 1 . .
C C5 0.8025(5) 0.6593(4) -0.0081(2) 0.0251(8) Uani d . 1 . .
H H5 0.6998 0.6056 -0.0314 0.030 Uiso calc R 1 . .
C C6 0.8215(5) 0.6929(5) 0.0721(2) 0.0248(8) Uani d . 1 . .
C C7 0.9735(5) 0.7708(5) 0.1085(2) 0.0240(8) Uani d . 1 . .
H H7 0.9826 0.7939 0.1624 0.029 Uiso calc R 1 . .
N N1 0.9095(5) 0.6663(4) -0.13724(19) 0.0310(8) Uani d . 1 . .
N N2 0.6787(5) 0.6448(4) 0.1190(2) 0.0335(8) Uani d . 1 . .
O O1 1.2938(4) 0.9117(4) 0.17699(15) 0.0361(7) Uani d . 1 . .
O O2 1.3980(3) 0.9418(4) 0.06105(15) 0.0377(7) Uani d . 1 . .
O O3 1.0271(5) 0.6878(6) -0.17888(19) 0.0680(11) Uani d . 1 . .
O O4 0.7641(5) 0.6080(5) -0.16227(18) 0.0562(9) Uani d . 1 . .
O O5 0.5666(4) 0.5376(5) 0.09310(19) 0.0554(9) Uani d . 1 . .
O O6 0.6775(4) 0.7154(5) 0.18481(17) 0.0500(8) Uani d . 1 . .
O O7 1.2245(4) 0.8369(4) -0.05933(16) 0.0356(7) Uani d . 1 . .
H H7A 1.3073 0.8813 -0.0282 0.053 Uiso d R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Rb1 O1 3_875 2_855 119.80(8) ?
O7 Rb1 O1 3_875 . 108.25(8) ?
O1 Rb1 O1 2_855 . 129.70(4) ?
O7 Rb1 O3 3_875 3_875 53.65(9) ?
O1 Rb1 O3 2_855 3_875 70.22(9) ?
O1 Rb1 O3 . 3_875 160.00(9) ?
O7 Rb1 O6 3_875 2_755 157.29(9) ?
O1 Rb1 O6 2_855 2_755 65.76(9) ?
O1 Rb1 O6 . 2_755 64.16(8) ?
O3 Rb1 O6 3_875 2_755 135.84(10) ?
O7 Rb1 O4 3_875 4_676 119.92(9) ?
O1 Rb1 O4 2_855 4_676 79.29(9) ?
O1 Rb1 O4 . 4_676 89.80(9) ?
O3 Rb1 O4 3_875 4_676 93.04(11) ?
O6 Rb1 O4 2_755 4_676 82.29(9) ?
O7 Rb1 O2 3_875 . 66.53(7) ?
O1 Rb1 O2 2_855 . 161.17(8) ?
O1 Rb1 O2 . . 41.94(7) ?
O3 Rb1 O2 3_875 . 119.98(8) ?
O6 Rb1 O2 2_755 . 101.58(8) ?
O4 Rb1 O2 4_676 . 113.97(9) ?
O7 Rb1 O6 3_875 1_655 82.90(7) ?
O1 Rb1 O6 2_855 1_655 133.80(8) ?
O1 Rb1 O6 . 1_655 62.88(8) ?
O3 Rb1 O6 3_875 1_655 103.08(10) ?
O6 Rb1 O6 2_755 1_655 109.40(9) ?
O4 Rb1 O6 4_676 1_655 54.97(8) ?
O2 Rb1 O6 . 1_655 62.26(8) ?
O7 Rb1 O4 3_875 3_775 103.81(8) ?
O1 Rb1 O4 2_855 3_775 86.82(8) ?
O1 Rb1 O4 . 3_775 67.29(9) ?
O3 Rb1 O4 3_875 3_775 121.68(10) ?
O6 Rb1 O4 2_755 3_775 53.55(8) ?
O4 Rb1 O4 4_676 3_775 135.41(5) ?
O2 Rb1 O4 . 3_775 74.36(8) ?
O6 Rb1 O4 1_655 3_775 129.12(8) ?
O7 Rb1 O5 3_875 1_665 62.09(8) ?
O1 Rb1 O5 2_855 1_665 80.87(8) ?
O1 Rb1 O5 . 1_665 111.55(8) ?
O3 Rb1 O5 3_875 1_665 69.70(10) ?
O6 Rb1 O5 2_755 1_665 99.57(8) ?
O4 Rb1 O5 4_676 1_665 157.25(9) ?
O2 Rb1 O5 . 1_665 88.03(8) ?
O6 Rb1 O5 1_655 1_665 141.57(7) ?
O4 Rb1 O5 3_775 1_665 53.74(8) ?
O1 C1 O2 . . 122.0(3) ?
O1 C1 C2 . . 121.7(3) ?
O2 C1 C2 . . 116.4(3) ?
C7 C2 C3 . . 122.1(3) ?
C7 C2 C1 . . 118.5(3) ?
C3 C2 C1 . . 119.4(3) ?
O7 C3 C4 . . 124.8(3) ?
O7 C3 C2 . . 120.6(3) ?
C4 C3 C2 . . 114.6(3) ?
C5 C4 C3 . . 122.9(3) ?
C5 C4 N1 . . 116.5(3) ?
C3 C4 N1 . . 120.6(3) ?
C4 C5 C6 . . 119.1(3) ?
C4 C5 H5 . . 120.4 ?
C6 C5 H5 . . 120.4 ?
C5 C6 C7 . . 121.7(4) ?
C5 C6 N2 . . 119.0(3) ?
C7 C6 N2 . . 119.2(3) ?
C2 C7 C6 . . 119.5(3) ?
C2 C7 H7 . . 120.3 ?
C6 C7 H7 . . 120.3 ?
O3 N1 O4 . . 122.4(3) ?
O3 N1 C4 . . 120.4(3) ?
O4 N1 C4 . . 117.2(3) ?
O5 N2 O6 . . 122.6(3) ?
O5 N2 C6 . . 119.5(3) ?
O6 N2 C6 . . 117.9(3) ?
C1 O1 Rb1 . 2_845 130.0(3) ?
C1 O1 Rb1 . . 103.0(2) ?
Rb1 O1 Rb1 2_845 . 98.09(8) ?
C1 O2 Rb1 . . 92.0(2) ?
N1 O3 Rb1 . 3_875 148.5(3) ?
N1 O4 Rb1 . 4_475 136.8(3) ?
N1 O4 Rb1 . 3_775 127.5(3) ?
Rb1 O4 Rb1 4_475 3_775 85.29(8) ?
N2 O5 Rb1 . 1_445 107.8(3) ?
N2 O6 Rb1 . 2_745 124.4(2) ?
N2 O6 Rb1 . 1_455 120.3(2) ?
Rb1 O6 Rb1 2_745 1_455 88.53(8) ?
C3 O7 Rb1 . 3_875 151.1(2) ?
C3 O7 H7A . . 109.0 ?
Rb1 O7 H7A 3_875 . 99.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Rb1 O7 3_875 2.821(3) ?
Rb1 O1 2_855 2.861(3) ?
Rb1 O1 . 2.977(3) ?
Rb1 O3 3_875 3.041(4) ?
Rb1 O6 2_755 3.096(3) ?
Rb1 O4 4_676 3.122(3) ?
Rb1 O2 . 3.161(3) ?
Rb1 O6 1_655 3.221(4) ?
Rb1 O4 3_775 3.381(4) ?
Rb1 O5 1_665 3.385(4) ?
C1 O1 . 1.218(4) ?
C1 O2 . 1.301(5) ?
C1 C2 . 1.498(5) ?
C2 C7 . 1.371(5) ?
C2 C3 . 1.446(5) ?
C3 O7 . 1.266(5) ?
C3 C4 . 1.434(5) ?
C4 C5 . 1.370(5) ?
C4 N1 . 1.465(5) ?
C5 C6 . 1.383(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.383(5) ?
C6 N2 . 1.447(5) ?
C7 H7 . 0.9300 ?
N1 O3 . 1.199(5) ?
N1 O4 . 1.224(4) ?
N2 O5 . 1.210(4) ?
N2 O6 . 1.234(4) ?
O1 Rb1 2_845 2.861(3) ?
O3 Rb1 3_875 3.041(4) ?
O4 Rb1 4_475 3.122(3) ?
O4 Rb1 3_775 3.381(4) ?
O5 Rb1 1_445 3.385(4) ?
O6 Rb1 2_745 3.096(3) ?
O6 Rb1 1_455 3.221(4) ?
O7 Rb1 3_875 2.821(3) ?
O7 H7A . 0.8500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O7 H7A O2 . 0.85 1.67 2.459(4) 153
