#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:37:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178818 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/72/4107201.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_4107201
loop_
_publ_author_name
'Guohong Zou'
'Ning Ye'
'Ling Huang'
'Xinsong Lin'
_publ_contact_author_address
;
Fujian Institute of Research on the Structure of Matter,
Chinese Academy of Sciences
Fuzhou, Fujian
350002
People's Republic of China
;
_publ_contact_author_email       nye@fjirsm.ac.cn
_publ_contact_author_fax         +86-591-83776076
_publ_contact_author_name        'Ning Ye'
_publ_contact_author_phone       +86-591-83776076
_publ_section_title
;
 Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb,
 Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              20001
_journal_page_last               20007
_journal_paper_doi               10.1021/ja209276a
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C F O3 Rb Sr'
_chemical_formula_weight         252.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-08-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   5.3000(4)
_cell_length_b                   5.3000(4)
_cell_length_c                   4.7900(6)
_cell_measurement_reflns_used    344
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3700
_cell_measurement_theta_min      4.2549
_cell_volume                     116.525(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            871
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         4.25
_diffrn_standards_decay_%        o
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    21.850
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.593
_exptl_crystal_description       Prism
_exptl_crystal_F_000             114
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.18(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0239
_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)+(0.0296P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                123
_reflns_number_total             129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209276a_si_002_4.cif
_cod_data_source_block           RbSrCO3F
_cod_database_code               4107201
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
Sr1 Sr 0.6667 0.3333 0.5000 0.0089(5) Uani 1 12 d S
Rb1 Rb 0.3333 0.6667 1.0000 0.0160(5) Uani 1 12 d S
F1 F 0.6667 0.3333 1.0000 0.024(2) Uani 1 12 d S
O1 O 1.1411(5) 0.2823(11) 0.5000 0.0160(13) Uani 1 4 d S
C1 C 1.0000 0.0000 0.5000 0.008(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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
F1 Sr1 F1 180.0 1_554 .
F1 Sr1 O1 90.0 1_554 .
F1 Sr1 O1 90.0 . .
F1 Sr1 O1 90.0 1_554 3_665
F1 Sr1 O1 90.0 . 3_665
O1 Sr1 O1 120.0 . 3_665
F1 Sr1 O1 90.0 1_554 2_655
F1 Sr1 O1 90.0 . 2_655
O1 Sr1 O1 120.0 . 2_655
O1 Sr1 O1 120.0 3_665 2_655
F1 Sr1 O1 90.0 1_554 2_645
F1 Sr1 O1 90.0 . 2_645
O1 Sr1 O1 49.9(2) . 2_645
O1 Sr1 O1 70.1(2) 3_665 2_645
O1 Sr1 O1 169.9(2) 2_655 2_645
F1 Sr1 O1 90.0 1_554 3_775
F1 Sr1 O1 90.0 . 3_775
O1 Sr1 O1 70.1(2) . 3_775
O1 Sr1 O1 169.9(2) 3_665 3_775
O1 Sr1 O1 49.9(2) 2_655 3_775
O1 Sr1 O1 120.0 2_645 3_775
F1 Sr1 O1 90.000(1) 1_554 1_455
F1 Sr1 O1 90.000(1) . 1_455
O1 Sr1 O1 169.9(2) . 1_455
O1 Sr1 O1 49.9(2) 3_665 1_455
O1 Sr1 O1 70.1(2) 2_655 1_455
O1 Sr1 O1 120.0 2_645 1_455
O1 Sr1 O1 120.0 3_775 1_455
F1 Sr1 C1 90.0 1_554 .
F1 Sr1 C1 90.0 . .
O1 Sr1 C1 24.95(10) . .
O1 Sr1 C1 95.05(10) 3_665 .
O1 Sr1 C1 144.95(10) 2_655 .
O1 Sr1 C1 24.95(10) 2_645 .
O1 Sr1 C1 95.05(10) 3_775 .
O1 Sr1 C1 144.95(10) 1_455 .
F1 Sr1 C1 90.0 1_554 1_565
F1 Sr1 C1 90.0 . 1_565
O1 Sr1 C1 95.05(10) . 1_565
O1 Sr1 C1 144.95(10) 3_665 1_565
O1 Sr1 C1 24.95(10) 2_655 1_565
O1 Sr1 C1 144.95(10) 2_645 1_565
O1 Sr1 C1 24.95(10) 3_775 1_565
O1 Sr1 C1 95.05(10) 1_455 1_565
C1 Sr1 C1 120.0 . 1_565
F1 Sr1 C1 90.0 1_554 1_455
F1 Sr1 C1 90.0 . 1_455
O1 Sr1 C1 144.95(10) . 1_455
O1 Sr1 C1 24.95(10) 3_665 1_455
O1 Sr1 C1 95.05(10) 2_655 1_455
O1 Sr1 C1 95.05(10) 2_645 1_455
O1 Sr1 C1 144.95(10) 3_775 1_455
O1 Sr1 C1 24.95(10) 1_455 1_455
C1 Sr1 C1 120.0 . 1_455
C1 Sr1 C1 120.0 1_565 1_455
F1 Sr1 Rb1 128.050(4) 1_554 1_655
F1 Sr1 Rb1 51.950(4) . 1_655
O1 Sr1 Rb1 49.86(6) . 1_655
O1 Sr1 Rb1 135.56(5) 3_665 1_655
O1 Sr1 Rb1 86.02(8) 2_655 1_655
O1 Sr1 Rb1 86.02(8) 2_645 1_655
O1 Sr1 Rb1 49.86(6) 3_775 1_655
O1 Sr1 Rb1 135.56(5) 1_455 1_655
C1 Sr1 Rb1 66.813(1) . 1_655
C1 Sr1 Rb1 66.813(1) 1_565 1_655
C1 Sr1 Rb1 141.950(4) 1_455 1_655
O1 Rb1 O1 107.24(15) 3_676 3_675
O1 Rb1 O1 145.50(6) 3_676 1_455
O1 Rb1 O1 61.81(12) 3_675 1_455
O1 Rb1 O1 61.81(12) 3_676 2_656
O1 Rb1 O1 145.50(6) 3_675 2_656
O1 Rb1 O1 145.50(6) 1_455 2_656
O1 Rb1 O1 145.50(6) 3_676 2_655
O1 Rb1 O1 61.81(12) 3_675 2_655
O1 Rb1 O1 61.81(12) 1_455 2_655
O1 Rb1 O1 107.24(15) 2_656 2_655
O1 Rb1 O1 61.81(12) 3_676 1_456
O1 Rb1 O1 145.50(6) 3_675 1_456
O1 Rb1 O1 107.24(15) 1_455 1_456
O1 Rb1 O1 61.81(12) 2_656 1_456
O1 Rb1 O1 145.50(6) 2_655 1_456
O1 Rb1 F1 72.75(3) 3_676 1_565
O1 Rb1 F1 72.75(3) 3_675 1_565
O1 Rb1 F1 126.38(8) 1_455 1_565
O1 Rb1 F1 72.75(3) 2_656 1_565
O1 Rb1 F1 72.75(3) 2_655 1_565
O1 Rb1 F1 126.38(8) 1_456 1_565
O1 Rb1 F1 72.75(3) 3_676 1_455
O1 Rb1 F1 72.75(3) 3_675 1_455
O1 Rb1 F1 72.75(3) 1_455 1_455
O1 Rb1 F1 126.38(8) 2_656 1_455
O1 Rb1 F1 126.38(8) 2_655 1_455
O1 Rb1 F1 72.75(3) 1_456 1_455
F1 Rb1 F1 120.0 1_565 1_455
O1 Rb1 F1 126.38(8) 3_676 .
O1 Rb1 F1 126.38(8) 3_675 .
O1 Rb1 F1 72.75(3) 1_455 .
O1 Rb1 F1 72.75(3) 2_656 .
O1 Rb1 F1 72.75(3) 2_655 .
O1 Rb1 F1 72.75(3) 1_456 .
F1 Rb1 F1 120.0 1_565 .
F1 Rb1 F1 120.0 1_455 .
O1 Rb1 Sr1 105.23(5) 3_676 1_455
O1 Rb1 Sr1 43.133(6) 3_675 1_455
O1 Rb1 Sr1 43.133(6) 1_455 1_455
O1 Rb1 Sr1 164.43(8) 2_656 1_455
O1 Rb1 Sr1 88.33(8) 2_655 1_455
O1 Rb1 Sr1 105.23(6) 1_456 1_455
F1 Rb1 Sr1 113.187(1) 1_565 1_455
F1 Rb1 Sr1 38.050(4) 1_455 1_455
F1 Rb1 Sr1 113.187(1) . 1_455
O1 Rb1 Sr1 43.133(6) 3_676 1_566
O1 Rb1 Sr1 105.23(5) 3_675 1_566
O1 Rb1 Sr1 164.43(8) 1_455 1_566
O1 Rb1 Sr1 43.133(6) 2_656 1_566
O1 Rb1 Sr1 105.23(5) 2_655 1_566
O1 Rb1 Sr1 88.33(8) 1_456 1_566
F1 Rb1 Sr1 38.050(4) 1_565 1_566
F1 Rb1 Sr1 113.187(1) 1_455 1_566
F1 Rb1 Sr1 113.187(1) . 1_566
Sr1 Rb1 Sr1 133.626(3) 1_455 1_566
O1 Rb1 Sr1 105.23(5) 3_676 1_565
O1 Rb1 Sr1 43.133(6) 3_675 1_565
O1 Rb1 Sr1 88.33(8) 1_455 1_565
O1 Rb1 Sr1 105.23(5) 2_656 1_565
O1 Rb1 Sr1 43.133(6) 2_655 1_565
O1 Rb1 Sr1 164.43(8) 1_456 1_565
F1 Rb1 Sr1 38.050(4) 1_565 1_565
F1 Rb1 Sr1 113.187(1) 1_455 1_565
F1 Rb1 Sr1 113.187(1) . 1_565
Sr1 Rb1 Sr1 85.996(6) 1_455 1_565
Sr1 Rb1 Sr1 76.100(8) 1_566 1_565
Sr1 F1 Sr1 180.0 1_556 .
Sr1 F1 Rb1 90.0 1_556 1_655
Sr1 F1 Rb1 90.0 . 1_655
Sr1 F1 Rb1 90.0 1_556 1_545
Sr1 F1 Rb1 90.0 . 1_545
Rb1 F1 Rb1 120.0 1_655 1_545
Sr1 F1 Rb1 90.0 1_556 .
Sr1 F1 Rb1 90.0 . .
Rb1 F1 Rb1 120.0 1_655 .
Rb1 F1 Rb1 120.0 1_545 .
C1 O1 Sr1 95.05(10) . .
C1 O1 Sr1 95.05(10) . 1_655
Sr1 O1 Sr1 169.9(2) . 1_655
C1 O1 Rb1 126.38(8) . 1_655
Sr1 O1 Rb1 87.01(7) . 1_655
Sr1 O1 Rb1 87.01(7) 1_655 1_655
C1 O1 Rb1 126.38(8) . 1_654
Sr1 O1 Rb1 87.01(7) . 1_654
Sr1 O1 Rb1 87.01(7) 1_655 1_654
Rb1 O1 Rb1 107.24(15) 1_655 1_654
O1 C1 O1 120.0 2_645 .
O1 C1 O1 120.0 2_645 3_765
O1 C1 O1 120.0 . 3_765
O1 C1 Sr1 60.0 2_645 .
O1 C1 Sr1 60.0 . .
O1 C1 Sr1 180.0 3_765 .
O1 C1 Sr1 60.0 2_645 1_545
O1 C1 Sr1 180.0 . 1_545
O1 C1 Sr1 60.0 3_765 1_545
Sr1 C1 Sr1 120.0 . 1_545
O1 C1 Sr1 180.0 2_645 1_655
O1 C1 Sr1 60.0 . 1_655
O1 C1 Sr1 60.0 3_765 1_655
Sr1 C1 Sr1 120.0 . 1_655
Sr1 C1 Sr1 120.0 1_545 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 F1 2.3950(3) 1_554
Sr1 F1 2.3950(3) .
Sr1 O1 2.6603(5) .
Sr1 O1 2.6603(5) 3_665
Sr1 O1 2.6603(5) 2_655
Sr1 O1 2.6603(5) 2_645
Sr1 O1 2.6603(5) 3_775
Sr1 O1 2.6603(5) 1_455
Sr1 C1 3.0600(2) .
Sr1 C1 3.0600(2) 1_565
Sr1 C1 3.0600(2) 1_455
Sr1 Rb1 3.8858(3) 1_655
Rb1 O1 2.975(3) 3_676
Rb1 O1 2.975(3) 3_675
Rb1 O1 2.975(3) 1_455
Rb1 O1 2.975(3) 2_656
Rb1 O1 2.975(3) 2_655
Rb1 O1 2.975(3) 1_456
Rb1 F1 3.0600(2) 1_565
Rb1 F1 3.0600(2) 1_455
Rb1 F1 3.0600(2) .
Rb1 Sr1 3.8858(3) 1_455
Rb1 Sr1 3.8858(3) 1_566
Rb1 Sr1 3.8858(3) 1_565
F1 Sr1 2.3950(3) 1_556
F1 Rb1 3.0600(2) 1_655
F1 Rb1 3.0600(2) 1_545
O1 C1 1.296(5) .
O1 Sr1 2.6603(5) 1_655
O1 Rb1 2.975(3) 1_655
O1 Rb1 2.975(3) 1_654
C1 O1 1.296(5) 2_645
C1 O1 1.296(5) 3_765
C1 Sr1 3.0600(2) 1_545
C1 Sr1 3.0600(2) 1_655
