#------------------------------------------------------------------------------
#$Date: 2025-08-20 16:12:52 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301832 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107199.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_4107199
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 K O3 Sr'
_chemical_formula_weight         205.73
_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_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                   5.2598(5)
_cell_length_b                   5.2598(5)
_cell_length_c                   4.6956(11)
_cell_measurement_reflns_used    376
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4354
_cell_measurement_theta_min      4.3404
_cell_volume                     112.50(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            884
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         4.34
_diffrn_standards_decay_%        o
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    12.809
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6860
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_description       Prism
_exptl_crystal_F_000             96
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(17)
_refine_ls_extinction_coef       0.068(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0152
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0267
_refine_ls_wR_factor_ref         0.0267
_reflns_number_gt                128
_reflns_number_total             128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209276a_si_002_2.cif
_cod_data_source_block           KSrCO3F
_cod_database_code               4107199
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 0.0094(3) Uani 1 12 d S
K1 K 1.0000 0.0000 0.0000 0.0247(5) Uani 1 12 d S
F1 F 0.6667 0.3333 0.0000 0.0575(15) Uani 1 12 d S
O1 O 0.6168(8) 0.8084(4) 0.5000 0.0264(11) Uani 1 4 d S
C1 C 0.3333 0.6667 0.5000 0.0177(19) 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'
K K 0.2009 0.2494 '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_556 .
F1 Sr1 O1 90.0 1_556 3_665
F1 Sr1 O1 90.0 . 3_665
F1 Sr1 O1 90.0 1_556 2_655
F1 Sr1 O1 90.0 . 2_655
O1 Sr1 O1 120.0 3_665 2_655
F1 Sr1 O1 90.0 1_556 .
F1 Sr1 O1 90.0 . .
O1 Sr1 O1 120.000(1) 3_665 .
O1 Sr1 O1 120.000(1) 2_655 .
F1 Sr1 O1 90.0 1_556 1_545
F1 Sr1 O1 90.0 . 1_545
O1 Sr1 O1 69.88(17) 3_665 1_545
O1 Sr1 O1 50.12(17) 2_655 1_545
O1 Sr1 O1 170.12(17) . 1_545
F1 Sr1 O1 90.0 1_556 2_765
F1 Sr1 O1 90.0 . 2_765
O1 Sr1 O1 50.12(17) 3_665 2_765
O1 Sr1 O1 170.12(17) 2_655 2_765
O1 Sr1 O1 69.88(17) . 2_765
O1 Sr1 O1 120.0 1_545 2_765
F1 Sr1 O1 90.0 1_556 3_565
F1 Sr1 O1 90.0 . 3_565
O1 Sr1 O1 170.12(17) 3_665 3_565
O1 Sr1 O1 69.88(17) 2_655 3_565
O1 Sr1 O1 50.12(17) . 3_565
O1 Sr1 O1 120.000(1) 1_545 3_565
O1 Sr1 O1 120.0 2_765 3_565
F1 Sr1 C1 90.0 1_556 1_655
F1 Sr1 C1 90.0 . 1_655
O1 Sr1 C1 25.06(8) 3_665 1_655
O1 Sr1 C1 145.06(8) 2_655 1_655
O1 Sr1 C1 94.94(8) . 1_655
O1 Sr1 C1 94.94(8) 1_545 1_655
O1 Sr1 C1 25.06(8) 2_765 1_655
O1 Sr1 C1 145.06(8) 3_565 1_655
F1 Sr1 C1 90.0 1_556 1_545
F1 Sr1 C1 90.0 . 1_545
O1 Sr1 C1 94.94(8) 3_665 1_545
O1 Sr1 C1 25.06(8) 2_655 1_545
O1 Sr1 C1 145.06(8) . 1_545
O1 Sr1 C1 25.06(8) 1_545 1_545
O1 Sr1 C1 145.06(8) 2_765 1_545
O1 Sr1 C1 94.94(8) 3_565 1_545
C1 Sr1 C1 120.0 1_655 1_545
F1 Sr1 C1 90.0 1_556 .
F1 Sr1 C1 90.0 . .
O1 Sr1 C1 145.06(8) 3_665 .
O1 Sr1 C1 94.94(8) 2_655 .
O1 Sr1 C1 25.06(8) . .
O1 Sr1 C1 145.06(8) 1_545 .
O1 Sr1 C1 94.94(8) 2_765 .
O1 Sr1 C1 25.06(8) 3_565 .
C1 Sr1 C1 120.0 1_655 .
C1 Sr1 C1 120.0 1_545 .
F1 Sr1 K1 127.709(7) 1_556 1_455
F1 Sr1 K1 52.291(7) . 1_455
O1 Sr1 K1 135.78(4) 3_665 1_455
O1 Sr1 K1 49.57(5) 2_655 1_455
O1 Sr1 K1 86.09(7) . 1_455
O1 Sr1 K1 86.09(7) 1_545 1_455
O1 Sr1 K1 135.78(4) 2_765 1_455
O1 Sr1 K1 49.57(5) 3_565 1_455
C1 Sr1 K1 142.291(7) 1_655 1_455
C1 Sr1 K1 66.699(2) 1_545 1_455
C1 Sr1 K1 66.699(2) . 1_455
O1 K1 O1 145.28(5) 1_544 3_665
O1 K1 O1 145.28(5) 1_544 2_755
O1 K1 O1 62.23(10) 3_665 2_755
O1 K1 O1 62.23(10) 1_544 2_754
O1 K1 O1 145.28(5) 3_665 2_754
O1 K1 O1 106.73(12) 2_755 2_754
O1 K1 O1 106.73(12) 1_544 1_545
O1 K1 O1 62.23(10) 3_665 1_545
O1 K1 O1 62.23(10) 2_755 1_545
O1 K1 O1 145.28(5) 2_754 1_545
O1 K1 O1 62.23(10) 1_544 3_664
O1 K1 O1 106.73(12) 3_665 3_664
O1 K1 O1 145.28(5) 2_755 3_664
O1 K1 O1 62.23(10) 2_754 3_664
O1 K1 O1 145.28(5) 1_545 3_664
O1 K1 F1 72.64(3) 1_544 .
O1 K1 F1 72.64(3) 3_665 .
O1 K1 F1 126.63(6) 2_755 .
O1 K1 F1 126.63(6) 2_754 .
O1 K1 F1 72.64(3) 1_545 .
O1 K1 F1 72.64(3) 3_664 .
O1 K1 F1 126.63(6) 1_544 1_655
O1 K1 F1 72.64(3) 3_665 1_655
O1 K1 F1 72.64(3) 2_755 1_655
O1 K1 F1 72.64(3) 2_754 1_655
O1 K1 F1 126.63(6) 1_545 1_655
O1 K1 F1 72.64(3) 3_664 1_655
F1 K1 F1 120.0 . 1_655
O1 K1 F1 72.64(3) 1_544 1_545
O1 K1 F1 126.63(6) 3_665 1_545
O1 K1 F1 72.64(3) 2_755 1_545
O1 K1 F1 72.64(3) 2_754 1_545
O1 K1 F1 72.64(3) 1_545 1_545
O1 K1 F1 126.63(6) 3_664 1_545
F1 K1 F1 120.0 . 1_545
F1 K1 F1 120.0 1_655 1_545
O1 K1 Sr1 164.34(6) 1_544 1_655
O1 K1 Sr1 43.376(7) 3_665 1_655
O1 K1 Sr1 43.376(7) 2_755 1_655
O1 K1 Sr1 104.76(4) 2_754 1_655
O1 K1 Sr1 88.92(6) 1_545 1_655
O1 K1 Sr1 104.76(4) 3_664 1_655
F1 K1 Sr1 113.301(2) . 1_655
F1 K1 Sr1 37.709(7) 1_655 1_655
F1 K1 Sr1 113.301(2) 1_545 1_655
O1 K1 Sr1 43.376(7) 1_544 1_544
O1 K1 Sr1 164.34(6) 3_665 1_544
O1 K1 Sr1 104.76(4) 2_755 1_544
O1 K1 Sr1 43.376(7) 2_754 1_544
O1 K1 Sr1 104.76(4) 1_545 1_544
O1 K1 Sr1 88.92(6) 3_664 1_544
F1 K1 Sr1 113.301(2) . 1_544
F1 K1 Sr1 113.301(2) 1_655 1_544
F1 K1 Sr1 37.709(7) 1_545 1_544
Sr1 K1 Sr1 133.398(5) 1_655 1_544
O1 K1 Sr1 43.376(6) 1_544 1_554
O1 K1 Sr1 104.76(4) 3_665 1_554
O1 K1 Sr1 164.34(6) 2_755 1_554
O1 K1 Sr1 88.92(6) 2_754 1_554
O1 K1 Sr1 104.76(4) 1_545 1_554
O1 K1 Sr1 43.376(7) 3_664 1_554
F1 K1 Sr1 37.709(7) . 1_554
F1 K1 Sr1 113.301(2) 1_655 1_554
F1 K1 Sr1 113.301(2) 1_545 1_554
Sr1 K1 Sr1 133.398(5) 1_655 1_554
Sr1 K1 Sr1 86.493(10) 1_544 1_554
Sr1 F1 Sr1 180.0 1_554 .
Sr1 F1 K1 90.0 1_554 .
Sr1 F1 K1 90.0 . .
Sr1 F1 K1 90.0 1_554 1_565
Sr1 F1 K1 90.0 . 1_565
K1 F1 K1 120.0 . 1_565
Sr1 F1 K1 90.0 1_554 1_455
Sr1 F1 K1 90.0 . 1_455
K1 F1 K1 120.0 . 1_455
K1 F1 K1 120.0 1_565 1_455
C1 O1 Sr1 94.94(8) . 1_565
C1 O1 Sr1 94.94(8) . .
Sr1 O1 Sr1 170.12(16) 1_565 .
C1 O1 K1 126.63(6) . 1_566
Sr1 O1 K1 87.05(5) 1_565 1_566
Sr1 O1 K1 87.05(5) . 1_566
C1 O1 K1 126.63(6) . 1_565
Sr1 O1 K1 87.05(5) 1_565 1_565
Sr1 O1 K1 87.05(5) . 1_565
K1 O1 K1 106.73(12) 1_566 1_565
O1 C1 O1 120.000(1) 2_665 3_565
O1 C1 O1 120.000(1) 2_665 .
O1 C1 O1 120.0 3_565 .
O1 C1 Sr1 60.0 2_665 1_455
O1 C1 Sr1 60.0 3_565 1_455
O1 C1 Sr1 180.0 . 1_455
O1 C1 Sr1 60.0 2_665 1_565
O1 C1 Sr1 180.0 3_565 1_565
O1 C1 Sr1 60.0 . 1_565
Sr1 C1 Sr1 120.0 1_455 1_565
O1 C1 Sr1 180.0 2_665 .
O1 C1 Sr1 60.0 3_565 .
O1 C1 Sr1 60.0 . .
Sr1 C1 Sr1 120.0 1_455 .
Sr1 C1 Sr1 120.0 1_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 F1 2.3478(5) 1_556
Sr1 F1 2.3478(5) .
Sr1 O1 2.6397(4) 3_665
Sr1 O1 2.6397(4) 2_655
Sr1 O1 2.6397(4) .
Sr1 O1 2.6397(4) 1_545
Sr1 O1 2.6397(4) 2_765
Sr1 O1 2.6397(4) 3_565
Sr1 C1 3.0367(3) 1_655
Sr1 C1 3.0367(3) 1_545
Sr1 C1 3.0367(3) .
Sr1 K1 3.8385(4) 1_455
K1 O1 2.926(2) 1_544
K1 O1 2.926(2) 3_665
K1 O1 2.926(2) 2_755
K1 O1 2.926(2) 2_754
K1 O1 2.926(2) 1_545
K1 O1 2.926(2) 3_664
K1 F1 3.0367(3) .
K1 F1 3.0367(3) 1_655
K1 F1 3.0367(3) 1_545
K1 Sr1 3.8385(4) 1_655
K1 Sr1 3.8385(4) 1_544
K1 Sr1 3.8385(4) 1_554
F1 Sr1 2.3478(5) 1_554
F1 K1 3.0367(3) 1_565
F1 K1 3.0367(3) 1_455
O1 C1 1.291(4) .
O1 Sr1 2.6397(4) 1_565
O1 K1 2.926(2) 1_566
O1 K1 2.926(2) 1_565
C1 O1 1.291(4) 2_665
C1 O1 1.291(4) 3_565
C1 Sr1 3.0367(3) 1_455
C1 Sr1 3.0367(3) 1_565
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139116820
