#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:14:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180418 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/87/7208702.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7208702
loop_
_publ_author_name
'Cheng, P.-C.'
'Tseng, F.-S.'
'Yeh, C.-T.'
'Chang, T.-G.'
'Kao, C.-C.'
'Lin, C.-H.'
'Liu, W.-R.'
'Chen, J.-S.'
'Zima, V.'
_publ_section_title
;
 Synthesis, structures, and properties of alkali and alkaline earth
 coordination polymers based on V-shaped ligand
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6812
_journal_paper_doi               10.1039/c2ce25589h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C14 H9 O5 Rb'
_chemical_formula_sum            'C14 H9 O5 Rb'
_chemical_formula_weight         342.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.3248(2)
_cell_length_b                   28.4469(9)
_cell_length_c                   7.0194(2)
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2828
_cell_measurement_theta_min      2.8642
_cell_volume                     1262.94(7)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10980
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    3.937
_exptl_absorpt_correction_T_max  0.6087
_exptl_absorpt_correction_T_min  0.3847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1574
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0409P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                1198
_reflns_number_total             1574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25589h.txt
_cod_data_source_block           4
_cod_database_code               7208702
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Rb1 Rb -0.2500 0.0000 0.28562(4) 0.03421(12) Uani 1 2 d S
O1 O -0.6663(2) -0.03899(4) 0.14818(19) 0.0317(3) Uani 1 1 d .
H1 H -0.7287 -0.0138 0.1563 0.048 Uiso 0.50 1 d PR
O2 O -0.8930(2) -0.05883(4) 0.37658(19) 0.0364(3) Uani 1 1 d .
O3 O -0.3889(3) -0.2500 0.2500 0.0276(4) Uani 1 2 d S
C1 C -0.7497(3) -0.06882(7) 0.2654(3) 0.0240(4) Uani 1 1 d .
C2 C -0.6602(3) -0.11729(6) 0.2567(2) 0.0212(4) Uani 1 1 d .
C3 C -0.4713(3) -0.12646(6) 0.1630(2) 0.0249(4) Uani 1 1 d .
H3A H -0.4002 -0.1021 0.1023 0.030 Uiso 1 1 calc R
C4 C -0.3876(3) -0.17119(6) 0.1586(2) 0.0250(4) Uani 1 1 d .
H4A H -0.2604 -0.1769 0.0962 0.030 Uiso 1 1 calc R
C5 C -0.4939(3) -0.20737(5) 0.2475(2) 0.0223(4) Uani 1 1 d .
C6 C -0.6843(3) -0.19947(6) 0.3409(3) 0.0266(4) Uani 1 1 d .
H6A H -0.7564 -0.2241 0.3993 0.032 Uiso 1 1 calc R
C7 C -0.7642(3) -0.15422(7) 0.3452(3) 0.0266(4) Uani 1 1 d .
H7A H -0.8905 -0.1484 0.4089 0.032 Uiso 1 1 calc R
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Rb1 O2 154.40(5) 1_655 2_355
O2 Rb1 O1 66.44(3) 1_655 2_455
O2 Rb1 O1 122.78(3) 2_355 2_455
O2 Rb1 O1 122.78(3) 1_655 .
O2 Rb1 O1 66.44(3) 2_355 .
O1 Rb1 O1 142.68(5) 2_455 .
O2 Rb1 O2 85.05(3) 1_655 5_456
O2 Rb1 O2 74.97(3) 2_355 5_456
O1 Rb1 O2 77.72(3) 2_455 5_456
O1 Rb1 O2 135.38(3) . 5_456
O2 Rb1 O2 74.97(3) 1_655 6_656
O2 Rb1 O2 85.05(3) 2_355 6_656
O1 Rb1 O2 135.38(3) 2_455 6_656
O1 Rb1 O2 77.72(3) . 6_656
O2 Rb1 O2 77.48(5) 5_456 6_656
O2 Rb1 O1 83.29(3) 1_655 6_655
O2 Rb1 O1 121.86(4) 2_355 6_655
O1 Rb1 O1 71.75(4) 2_455 6_655
O1 Rb1 O1 73.73(3) . 6_655
O2 Rb1 O1 149.47(3) 5_456 6_655
O2 Rb1 O1 125.83(3) 6_656 6_655
O2 Rb1 O1 121.86(4) 1_655 5_455
O2 Rb1 O1 83.29(3) 2_355 5_455
O1 Rb1 O1 73.73(3) 2_455 5_455
O1 Rb1 O1 71.75(4) . 5_455
O2 Rb1 O1 125.83(3) 5_456 5_455
O2 Rb1 O1 149.47(3) 6_656 5_455
O1 Rb1 O1 43.95(4) 6_655 5_455
O2 Rb1 C1 96.81(4) 1_655 5_456
O2 Rb1 C1 60.33(3) 2_355 5_456
O1 Rb1 C1 94.49(4) 2_455 5_456
O1 Rb1 C1 117.73(3) . 5_456
O2 Rb1 C1 17.65(3) 5_456 5_456
O2 Rb1 C1 68.14(4) 6_656 5_456
O1 Rb1 C1 165.03(4) 6_655 5_456
O1 Rb1 C1 127.55(4) 5_455 5_456
O2 Rb1 C1 60.33(3) 1_655 6_656
O2 Rb1 C1 96.81(4) 2_355 6_656
O1 Rb1 C1 117.73(3) 2_455 6_656
O1 Rb1 C1 94.48(4) . 6_656
O2 Rb1 C1 68.14(4) 5_456 6_656
O2 Rb1 C1 17.65(3) 6_656 6_656
O1 Rb1 C1 127.55(4) 6_655 6_656
O1 Rb1 C1 165.03(4) 5_455 6_656
C1 Rb1 C1 63.69(6) 5_456 6_656
O2 Rb1 C1 69.42(4) 1_655 2_455
O2 Rb1 C1 111.62(4) 2_355 2_455
O1 Rb1 C1 18.65(4) 2_455 2_455
O1 Rb1 C1 157.37(4) . 2_455
O2 Rb1 C1 59.16(4) 5_456 2_455
O2 Rb1 C1 124.91(4) 6_656 2_455
O1 Rb1 C1 90.31(4) 6_655 2_455
O1 Rb1 C1 85.63(4) 5_455 2_455
C1 Rb1 C1 75.84(5) 5_456 2_455
C1 Rb1 C1 108.04(3) 6_656 2_455
O2 Rb1 C1 111.62(4) 1_655 .
O2 Rb1 C1 69.42(4) 2_355 .
O1 Rb1 C1 157.37(4) 2_455 .
O1 Rb1 C1 18.65(4) . .
O2 Rb1 C1 124.91(4) 5_456 .
O2 Rb1 C1 59.16(4) 6_656 .
O1 Rb1 C1 85.63(4) 6_655 .
O1 Rb1 C1 90.31(4) 5_455 .
C1 Rb1 C1 108.04(3) 5_456 .
C1 Rb1 C1 75.84(5) 6_656 .
C1 Rb1 C1 175.62(6) 2_455 .
O2 Rb1 H1 137.4 1_655 .
O2 Rb1 H1 52.4 2_355 .
O1 Rb1 H1 141.6 2_455 .
O1 Rb1 H1 14.9 . .
O2 Rb1 H1 125.0 5_456 .
O2 Rb1 H1 82.6 6_656 .
O1 Rb1 H1 81.2 6_655 .
O1 Rb1 H1 67.9 5_455 .
C1 Rb1 H1 107.9 5_456 .
C1 Rb1 H1 100.2 6_656 .
C1 Rb1 H1 149.5 2_455 .
C1 Rb1 H1 28.0 . .
C1 O1 Rb1 113.17(11) . .
C1 O1 Rb1 138.19(11) . 5_455
Rb1 O1 Rb1 108.25(4) . 5_455
C1 O1 H1 109.5 . .
Rb1 O1 H1 94.4 . .
Rb1 O1 H1 72.0 5_455 .
C1 O2 Rb1 124.83(12) . 1_455
C1 O2 Rb1 113.78(11) . 5_456
Rb1 O2 Rb1 94.95(3) 1_455 5_456
C5 O3 C5 122.6(2) . 3_545
O2 C1 O1 123.53(18) . .
O2 C1 C2 121.28(17) . .
O1 C1 C2 115.20(15) . .
O1 C1 Rb1 101.20(11) . 5_456
C2 C1 Rb1 121.49(11) . 5_456
O2 C1 Rb1 118.71(12) . .
O1 C1 Rb1 48.18(9) . .
C2 C1 Rb1 99.53(10) . .
Rb1 C1 Rb1 71.96(3) 5_456 .
O1 C1 Rb1 91.47(10) . 1_455
C2 C1 Rb1 144.09(12) . 1_455
Rb1 C1 Rb1 71.92(3) 5_456 1_455
Rb1 C1 Rb1 116.35(5) . 1_455
C7 C2 C3 118.56(16) . .
C7 C2 C1 120.15(16) . .
C3 C2 C1 121.28(15) . .
C4 C3 C2 120.95(15) . .
C4 C3 H3A 119.5 . .
C2 C3 H3A 119.5 . .
C3 C4 C5 119.45(16) . .
C3 C4 H4A 120.3 . .
C5 C4 H4A 120.3 . .
C4 C5 O3 115.21(16) . .
C4 C5 C6 121.04(15) . .
O3 C5 C6 123.52(15) . .
C7 C6 C5 118.52(16) . .
C7 C6 H6A 120.7 . .
C5 C6 H6A 120.7 . .
C6 C7 C2 121.47(17) . .
C6 C7 H7A 119.3 . .
C2 C7 H7A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O2 2.8821(12) 1_655
Rb1 O2 2.8821(12) 2_355
Rb1 O1 3.0158(14) 2_455
Rb1 O1 3.0158(14) .
Rb1 O2 3.0398(13) 5_456
Rb1 O2 3.0398(13) 6_656
Rb1 O1 3.2836(13) 6_655
Rb1 O1 3.2836(13) 5_455
O1 C1 1.294(2) .
O1 H1 0.8200 .
O2 C1 1.230(2) .
O3 C5 1.3828(18) .
O3 C5 1.3829(18) 3_545
C1 C2 1.492(3) .
C2 C7 1.386(3) .
C2 C3 1.389(2) .
C3 C4 1.379(2) .
C3 H3A 0.9300 .
C4 C5 1.379(2) .
C4 H4A 0.9300 .
C5 C6 1.390(2) .
C6 C7 1.383(2) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1 0.82 1.64 2.458(2) 172.3 2_355
