#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/42/4124275.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_4124275
loop_
_publ_author_name
'Tran, T. Thao'
'He, Jiangang'
'Rondinelli, James M.'
'Halasyamani, P. Shiv'
_publ_section_title
;
 RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical
 Material.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150814134038006
_journal_paper_doi               10.1021/jacs.5b06519
_journal_year                    2015
_chemical_formula_sum            'C F Mg O3 Rb'
_chemical_formula_weight         188.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.0160(3)
_cell_length_b                   9.0160(3)
_cell_length_c                   3.9403(2)
_cell_measurement_reflns_used    4664
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.76
_cell_measurement_theta_min      2.61
_cell_volume                     277.388(19)
_computing_cell_refinement       'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_data_collection       'APEX2 v2013.4-1 (Bruker-Nonius, 2013)'
_computing_data_reduction        'SAINT v7.60A (Bruker-Nonius, 2013)'
_computing_structure_refinement  'SHELXS v6.12 (G.M. Sheldrick, 1997)'
_computing_structure_solution    'SHELXS v6.12 (G.M. Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 4K
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker DUO APEX II'
_diffrn_measurement_method       CCD
_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  0.0152
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4664
_diffrn_reflns_theta_full        37.76
_diffrn_reflns_theta_max         37.76
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    13.438
_exptl_absorpt_correction_T_max  0.7369
_exptl_absorpt_correction_T_min  0.5758
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SAINT v7.60A'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(5)
_refine_ls_extinction_coef       0.0110(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0087
_refine_ls_R_factor_gt           0.0086
_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)+(0.0000P)²+1.1475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0199
_refine_ls_wR_factor_ref         0.0199
_reflns_number_gt                570
_reflns_number_total             572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b06519_si_002.cif
_cod_data_source_block           T30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-62m
_cod_database_code               4124275
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'
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
Rb Rb 0.0000 0.382538(17) 0.0000 0.01468(4) Uani 1 4 d S
Mg Mg 0.0000 0.71876(6) 0.5000 0.00873(9) Uani 1 4 d S
F F 0.27880(13) 0.27880(13) 0.0000 0.01667(18) Uani 1 4 d S
O1 O 0.20125(15) 0.68329(17) 0.5000 0.02465(18) Uani 1 2 d S
O2 O 0.0000 0.14244(12) 0.5000 0.01172(18) Uani 1 4 d S
C1 C 0.3333 0.6667 0.5000 0.0094(2) Uani 1 6 d S
C2 C 0.0000 0.0000 0.5000 0.0091(3) Uani 1 12 d S
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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 Rb O2 84.61(3) 1_554 .
O2 Rb F 137.695(15) 1_554 3_565
O2 Rb F 137.695(15) . 3_565
O2 Rb F 58.347(16) 1_554 2
O2 Rb F 58.347(16) . 2
F Rb F 135.20(2) 3_565 2
O2 Rb F 58.347(16) 1_554 .
O2 Rb F 58.347(16) . .
F Rb F 135.20(2) 3_565 .
F Rb F 89.60(4) 2 .
O2 Rb O1 149.137(17) 1_554 .
O2 Rb O1 90.15(2) . .
F Rb O1 54.397(16) 3_565 .
F Rb O1 140.383(17) 2 .
F Rb O1 93.20(2) . .
O2 Rb O1 90.15(2) 1_554 9
O2 Rb O1 149.137(17) . 9
F Rb O1 54.397(16) 3_565 9
F Rb O1 93.20(2) 2 9
F Rb O1 140.383(17) . 9
O1 Rb O1 108.79(3) . 9
O2 Rb O1 149.137(17) 1_554 9_556
O2 Rb O1 90.15(2) . 9_556
F Rb O1 54.397(16) 3_565 9_556
F Rb O1 93.20(2) 2 9_556
F Rb O1 140.383(17) . 9_556
O1 Rb O1 60.93(3) . 9_556
O1 Rb O1 78.94(3) 9 9_556
O2 Rb O1 90.15(2) 1_554 1_554
O2 Rb O1 149.137(17) . 1_554
F Rb O1 54.397(16) 3_565 1_554
F Rb O1 140.383(17) 2 1_554
F Rb O1 93.20(2) . 1_554
O1 Rb O1 78.94(3) . 1_554
O1 Rb O1 60.93(3) 9 1_554
O1 Rb O1 108.79(3) 9_556 1_554
O2 Rb O1 62.174(16) 1_554 7_455
O2 Rb O1 111.73(2) . 7_455
F Rb O1 93.742(17) 3_565 7_455
F Rb O1 53.40(2) 2 7_455
F Rb O1 120.24(2) . 7_455
O1 Rb O1 145.988(5) . 7_455
O1 Rb O1 41.15(3) 9 7_455
O1 Rb O1 92.15(2) 9_556 7_455
O1 Rb O1 92.203(3) 1_554 7_455
O2 Rb O1 111.73(2) 1_554 2_665
O2 Rb O1 62.175(16) . 2_665
F Rb O1 93.742(17) 3_565 2_665
F Rb O1 120.24(2) 2 2_665
F Rb O1 53.40(2) . 2_665
O1 Rb O1 41.15(3) . 2_665
O1 Rb O1 145.988(5) 9 2_665
O1 Rb O1 92.203(3) 9_556 2_665
O1 Rb O1 92.15(2) 1_554 2_665
O1 Rb O1 172.52(3) 7_455 2_665
O2 Rb O1 111.73(2) 1_554 7_456
O2 Rb O1 62.175(16) . 7_456
F Rb O1 93.742(17) 3_565 7_456
F Rb O1 53.40(2) 2 7_456
F Rb O1 120.24(2) . 7_456
O1 Rb O1 92.203(4) . 7_456
O1 Rb O1 92.15(2) 9 7_456
O1 Rb O1 41.15(3) 9_556 7_456
O1 Rb O1 145.988(5) 1_554 7_456
O1 Rb O1 76.89(3) 7_455 7_456
O1 Rb O1 102.61(3) 2_665 7_456
F Mg F 178.72(8) 3_566 3_565
F Mg O1 90.39(2) 3_566 9_556
F Mg O1 90.39(2) 3_565 9_556
F Mg O1 90.39(2) 3_566 .
F Mg O1 90.39(2) 3_565 .
O1 Mg O1 104.03(8) 9_556 .
F Mg O2 89.45(3) 3_566 3_565
F Mg O2 89.45(3) 3_565 3_565
O1 Mg O2 158.41(5) 9_556 3_565
O1 Mg O2 97.56(5) . 3_565
F Mg O2 89.45(3) 3_566 2_565
F Mg O2 89.45(3) 3_565 2_565
O1 Mg O2 97.56(5) 9_556 2_565
O1 Mg O2 158.41(5) . 2_565
O2 Mg O2 60.85(6) 3_565 2_565
F Mg C2 89.36(4) 3_566 1_565
F Mg C2 89.36(4) 3_565 1_565
O1 Mg C2 127.98(4) 9_556 1_565
O1 Mg C2 127.98(4) . 1_565
O2 Mg C2 30.43(3) 3_565 1_565
O2 Mg C2 30.43(3) 2_565 1_565
F Mg Rb 123.66(4) 3_566 .
F Mg Rb 57.62(4) 3_565 .
O1 Mg Rb 58.93(3) 9_556 .
O1 Mg Rb 58.93(3) . .
O2 Mg Rb 136.302(18) 3_565 .
O2 Mg Rb 136.302(18) 2_565 .
C2 Mg Rb 146.979(5) 1_565 .
F Mg Rb 57.62(4) 3_566 1_556
F Mg Rb 123.66(4) 3_565 1_556
O1 Mg Rb 58.93(3) 9_556 1_556
O1 Mg Rb 58.93(3) . 1_556
O2 Mg Rb 136.302(18) 3_565 1_556
O2 Mg Rb 136.302(18) 2_565 1_556
C2 Mg Rb 146.979(6) 1_565 1_556
Rb Mg Rb 66.042(11) . 1_556
F Mg Rb 57.356(10) 3_566 3_566
F Mg Rb 122.309(11) 3_565 3_566
O1 Mg Rb 141.05(2) 9_556 3_566
O1 Mg Rb 59.63(3) . 3_566
O2 Mg Rb 52.92(2) 3_565 3_566
O2 Mg Rb 102.81(3) 2_565 3_566
C2 Mg Rb 77.226(9) 1_565 3_566
Rb Mg Rb 118.556(9) . 3_566
Rb Mg Rb 83.844(5) 1_556 3_566
F Mg Rb 122.309(11) 3_566 2_565
F Mg Rb 57.356(10) 3_565 2_565
O1 Mg Rb 59.63(3) 9_556 2_565
O1 Mg Rb 141.05(2) . 2_565
O2 Mg Rb 102.81(3) 3_565 2_565
O2 Mg Rb 52.92(2) 2_565 2_565
C2 Mg Rb 77.226(9) 1_565 2_565
Rb Mg Rb 83.844(5) . 2_565
Rb Mg Rb 118.556(9) 1_556 2_565
Rb Mg Rb 154.452(17) 3_566 2_565
F Mg Rb 122.309(11) 3_566 3_565
F Mg Rb 57.356(9) 3_565 3_565
O1 Mg Rb 141.05(2) 9_556 3_565
O1 Mg Rb 59.63(3) . 3_565
O2 Mg Rb 52.92(2) 3_565 3_565
O2 Mg Rb 102.81(3) 2_565 3_565
C2 Mg Rb 77.226(9) 1_565 3_565
Rb Mg Rb 83.844(5) . 3_565
Rb Mg Rb 118.556(9) 1_556 3_565
Rb Mg Rb 64.957(4) 3_566 3_565
Rb Mg Rb 108.998(7) 2_565 3_565
Mg F Mg 178.72(8) 2_665 2_664
Mg F Rb 89.36(4) 2_665 2_665
Mg F Rb 89.36(4) 2_664 2_665
Mg F Rb 90.163(9) 2_665 .
Mg F Rb 90.163(9) 2_664 .
Rb F Rb 104.80(2) 2_665 .
Mg F Rb 90.163(9) 2_665 3
Mg F Rb 90.163(9) 2_664 3
Rb F Rb 104.80(2) 2_665 3
Rb F Rb 150.40(4) . 3
C1 O1 Mg 177.87(10) . .
C1 O1 Rb 94.01(5) . .
Mg O1 Rb 87.63(4) . .
C1 O1 Rb 94.01(5) . 1_556
Mg O1 Rb 87.63(4) . 1_556
Rb O1 Rb 78.94(3) . 1_556
C1 O1 Rb 90.84(5) . 3_566
Mg O1 Rb 87.49(3) . 3_566
Rb O1 Rb 175.02(3) . 3_566
Rb O1 Rb 101.873(4) 1_556 3_566
C1 O1 Rb 90.84(5) . 3_565
Mg O1 Rb 87.49(3) . 3_565
Rb O1 Rb 101.873(4) . 3_565
Rb O1 Rb 175.02(3) 1_556 3_565
Rb O1 Rb 76.89(3) 3_566 3_565
C2 O2 Mg 89.57(3) . 3_455
C2 O2 Mg 89.57(3) . 2_665
Mg O2 Mg 179.15(6) 3_455 2_665
C2 O2 Rb 137.695(15) . 1_556
Mg O2 Rb 90.32(2) 3_455 1_556
Mg O2 Rb 90.32(2) 2_665 1_556
C2 O2 Rb 137.695(15) . .
Mg O2 Rb 90.32(2) 3_455 .
Mg O2 Rb 90.32(2) 2_665 .
Rb O2 Rb 84.61(3) 1_556 .
O1 C1 O1 120.0 . 3_565
O1 C1 O1 120.0 . 2_665
O1 C1 O1 120.0 3_565 2_665
O1 C1 Rb 67.40(5) . 3_566
O1 C1 Rb 64.28(5) 3_565 3_566
O1 C1 Rb 144.914(4) 2_665 3_566
O1 C1 Rb 64.28(5) . .
O1 C1 Rb 144.914(4) 3_565 .
O1 C1 Rb 67.40(5) 2_665 .
Rb C1 Rb 131.666(1) 3_566 .
O1 C1 Rb 67.40(5) . 3_565
O1 C1 Rb 64.28(5) 3_565 3_565
O1 C1 Rb 144.914(4) 2_665 3_565
Rb C1 Rb 70.072(3) 3_566 3_565
Rb C1 Rb 90.323(2) . 3_565
O1 C1 Rb 64.28(5) . 1_556
O1 C1 Rb 144.914(4) 3_565 1_556
O1 C1 Rb 67.40(5) 2_665 1_556
Rb C1 Rb 90.323(2) 3_566 1_556
Rb C1 Rb 70.072(3) . 1_556
Rb C1 Rb 131.666(1) 3_565 1_556
O1 C1 Rb 144.914(4) . 2_666
O1 C1 Rb 67.40(5) 3_565 2_666
O1 C1 Rb 64.28(5) 2_665 2_666
Rb C1 Rb 90.323(2) 3_566 2_666
Rb C1 Rb 131.666(1) . 2_666
Rb C1 Rb 131.666(1) 3_565 2_666
Rb C1 Rb 90.323(2) 1_556 2_666
O1 C1 Rb 144.914(4) . 2_665
O1 C1 Rb 67.40(5) 3_565 2_665
O1 C1 Rb 64.28(5) 2_665 2_665
Rb C1 Rb 131.666(1) 3_566 2_665
Rb C1 Rb 90.323(2) . 2_665
Rb C1 Rb 90.323(2) 3_565 2_665
Rb C1 Rb 131.666(1) 1_556 2_665
Rb C1 Rb 70.072(3) 2_666 2_665
O2 C2 O2 120.0 2 .
O2 C2 O2 120.0 2 3
O2 C2 O2 120.0 . 3
O2 C2 Mg 180.00(9) 2 2_665
O2 C2 Mg 60.0 . 2_665
O2 C2 Mg 60.0 3 2_665
O2 C2 Mg 60.0 2 3_455
O2 C2 Mg 60.0 . 3_455
O2 C2 Mg 180.0 3 3_455
Mg C2 Mg 120.0 2_665 3_455
O2 C2 Mg 60.0 2 1_545
O2 C2 Mg 180.0 . 1_545
O2 C2 Mg 60.0 3 1_545
Mg C2 Mg 120.0 2_665 1_545
Mg C2 Mg 120.0 3_455 1_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb O2 2.9271(8) 1_554
Rb O2 2.9271(8) .
Rb F 3.0533(12) 3_565
Rb F 3.0894(3) 2
Rb F 3.0894(3) .
Rb O1 3.0994(11) .
Rb O1 3.0994(11) 9
Rb O1 3.0994(11) 9_556
Rb O1 3.0994(11) 1_554
Rb O1 3.1685(11) 7_455
Rb O1 3.1685(11) 2_665
Rb O1 3.1685(11) 7_456
Mg F 1.97027(10) 3_566
Mg F 1.97027(10) 3_565
Mg O1 1.9937(9) 9_556
Mg O1 1.9937(9) .
Mg O2 2.1960(5) 3_565
Mg O2 2.1960(5) 2_565
Mg C2 2.5357(6) 1_565
Mg Rb 3.6153(5) 1_556
Mg Rb 3.66893(19) 3_566
Mg Rb 3.66893(19) 2_565
Mg Rb 3.66893(19) 3_565
F Mg 1.97027(10) 2_665
F Mg 1.97027(10) 2_664
F Rb 3.0533(12) 2_665
F Rb 3.0894(3) 3
O1 C1 1.2725(9) .
O1 Rb 3.0994(11) 1_556
O1 Rb 3.1685(11) 3_566
O1 Rb 3.1685(11) 3_565
O2 C2 1.2842(11) .
O2 Mg 2.1960(5) 3_455
O2 Mg 2.1960(5) 2_665
O2 Rb 2.9271(8) 1_556
C1 O1 1.2725(9) 3_565
C1 O1 1.2725(9) 2_665
C1 Rb 3.43177(10) 3_566
C1 Rb 3.43177(11) 3_565
C1 Rb 3.43177(11) 1_556
C1 Rb 3.43177(11) 2_666
C1 Rb 3.43177(11) 2_665
C2 O2 1.2842(11) 2
C2 O2 1.2842(11) 3
C2 Mg 2.5357(6) 2_665
C2 Mg 2.5357(6) 3_455
C2 Mg 2.5357(6) 1_545
