#------------------------------------------------------------------------------
#$Date: 2017-07-25 12:44:45 +0300 (Tue, 25 Jul 2017) $
#$Revision: 199177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/22/2242212.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_2242212
loop_
_publ_author_name
'Larvor, Carla'
'Stöger, Berthold'
_publ_section_title
;
 The phase transition of rubidium hydrogen carbonate, RbHCO₃
;
_journal_coeditor_code           PK2601
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              975
_journal_page_last               979
_journal_paper_doi               10.1107/S2056989017008271
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'Rb H C O3'
_chemical_formula_moiety         'C H O3 Rb'
_chemical_formula_sum            'C H O3 Rb'
_chemical_formula_weight         146.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_audit_creation_method           'Jana2006 Version : 26/04/2017'
_cell_angle_alpha                89.343(4)
_cell_angle_beta                 104.096(4)
_cell_angle_gamma                92.748(9)
_cell_formula_units_Z            4
_cell_length_a                   14.945(3)
_cell_length_b                   5.8212(9)
_cell_length_c                   3.9699(6)
_cell_measurement_reflns_used    1945
_cell_measurement_temperature    200
_cell_measurement_theta_max      32.57
_cell_measurement_theta_min      2.81
_cell_volume                     334.59(10)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2016)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
Jana2006 (Petříček et al.,  2014)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEXII CCD'
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8005
_diffrn_reflns_theta_full        32.69
_diffrn_reflns_theta_max         32.69
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    14.597
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(TWINABS; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.9079
_exptl_crystal_description       rod
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.88
_refine_diff_density_min         -1.81
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.50
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    0
_refine_ls_number_parameters     50
_refine_ls_number_reflns         1215
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.0181
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0750
_reflns_number_gt                1029
_reflns_number_total             1215
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            pk2601sup1.cif
_cod_data_source_block           LT_RbHCO3
_cod_original_cell_volume        334.59(9)
_cod_original_sg_symbol_Hall     '-C 1'
_cod_database_code               2242212
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
3 x+1/2,y+1/2,z
4 -x+1/2,-y+1/2,-z
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_occupancy
Rb Rb 0.66221(2) -0.00995(4) 0.29542(8) 0.01812(10) Uani d 1
O O1 0.68811(18) 0.4885(4) 1.0957(7) 0.0232(8) Uani d 1
O O2 0.57544(19) 0.2938(4) 0.7298(7) 0.0218(8) Uani d 1
O O3 0.57832(19) 0.6790(4) 0.7345(6) 0.0219(8) Uani d 1
C C 0.6160(2) 0.4961(5) 0.8620(8) 0.0153(9) Uani d 1
H H 0.529(2) 0.326(7) 0.570(10) 0.037(13) Uiso d 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Rb -0.9393 2.9676 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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
O1 Rb O1 1_554 4_656 73.01(7)
O1 Rb O1 1_554 4_657 94.75(6)
O1 Rb O2 1_554 1_554 43.56(6)
O1 Rb O2 1_554 . 70.67(7)
O1 Rb O3 1_554 1_544 116.17(7)
O1 Rb O3 1_554 1_545 144.31(8)
O1 Rb O1 4_656 4_657 84.89(8)
O1 Rb O2 4_656 1_554 81.38(7)
O1 Rb O2 4_656 . 140.08(6)
O1 Rb O3 4_656 1_544 80.76(7)
O1 Rb O3 4_656 1_545 141.28(7)
O1 Rb O2 4_657 1_554 138.29(6)
O1 Rb O2 4_657 . 82.17(7)
O1 Rb O3 4_657 1_544 139.80(7)
O1 Rb O3 4_657 1_545 82.33(7)
O2 Rb O2 1_554 . 83.64(7)
O2 Rb O3 1_554 1_544 76.08(6)
O2 Rb O3 1_554 1_545 130.12(8)
O2 Rb O3 . 1_544 130.57(7)
O2 Rb O3 . 1_545 73.70(7)
O3 Rb O3 1_544 1_545 85.85(7)
Rb O1 Rb 1_556 4_656 106.99(8)
Rb O1 Rb 1_556 4_657 85.25(6)
Rb O1 C 1_556 . 96.77(18)
Rb O1 Rb 4_656 4_657 84.89(7)
Rb O1 C 4_656 . 103.4(2)
Rb O1 C 4_657 . 170.4(3)
Rb O2 Rb . 1_556 83.64(6)
Rb O2 C . . 122.1(2)
Rb O2 H . . 97(3)
Rb O2 C 1_556 . 98.99(17)
Rb O2 H 1_556 . 149(3)
C O2 H . . 107(3)
Rb O3 Rb 1_565 1_566 85.85(6)
Rb O3 C 1_565 . 121.9(2)
Rb O3 C 1_566 . 98.73(18)
O1 C O2 . . 117.2(3)
O1 C O3 . . 125.2(3)
O2 C O3 . . 117.6(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Rb O1 1_554 3.031(2)
Rb O1 4_656 3.015(3)
Rb O1 4_657 2.865(3)
Rb O1 1_544 3.101(2)
Rb O2 1_554 2.926(2)
Rb O2 . 3.027(3)
Rb O3 1_544 2.885(2)
Rb O3 1_545 2.944(3)
Rb C 1_544 3.324(3)
Rb C 1_554 3.408(3)
O1 C . 1.241(4)
O2 C . 1.349(4)
O2 H . 0.85(3)
O3 C . 1.270(4)
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
_geom_hbond_publ_flag
O2 H O3 2_666 0.85(3) 1.75(3) 2.582(3) 165(4) yes

_cod_database_fobs_code 2242212
