#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:35:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178817 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107198.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_4107198
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 Ca F K O3'
_chemical_formula_weight         158.19
_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_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                   5.0968(6)
_cell_length_b                   5.0968(6)
_cell_length_c                   4.4553(7)
_cell_measurement_reflns_used    139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0833
_cell_measurement_theta_min      4.5747
_cell_volume                     100.23(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_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 13.6612
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  Mercury2
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            797
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         4.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         67
_exptl_absorpt_coefficient_mu    2.495
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.621
_exptl_crystal_description       Prism
_exptl_crystal_F_000             78
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_coef       0.00(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0108
_refine_ls_R_factor_gt           0.0108
_refine_ls_shift/su_max          0.096
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0130P)²+0.0143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0272
_refine_ls_wR_factor_ref         0.0272
_reflns_number_gt                116
_reflns_number_total             116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209276a_si_002_1.cif
_cod_data_source_block           KCaCO3F
_cod_database_code               4107198
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
Ca1 Ca 1.0000 1.0000 0.5000 0.0118(2) Uani 1 12 d S
K3 K 0.6667 1.3333 0.0000 0.0167(3) Uani 1 12 d S
F1 F 1.0000 1.0000 0.0000 0.0219(6) Uani 1 12 d S
O1 O 1.47893(16) 0.9579(3) 0.5000 0.0175(3) Uani 1 4 d S
C1 C 1.3333 0.6667 0.5000 0.0086(8) 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'
Ca Ca 0.2262 0.3064 '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 Ca1 F1 180.0 1_556 .
F1 Ca1 O1 90.0 1_556 3_785
F1 Ca1 O1 90.0 . 3_785
F1 Ca1 O1 90.0 1_556 3_675
F1 Ca1 O1 90.0 . 3_675
O1 Ca1 O1 171.65(7) 3_785 3_675
F1 Ca1 O1 90.0 1_556 1_455
F1 Ca1 O1 90.0 . 1_455
O1 Ca1 O1 120.0 3_785 1_455
O1 Ca1 O1 51.65(7) 3_675 1_455
F1 Ca1 O1 90.0 1_556 2_755
F1 Ca1 O1 90.0 . 2_755
O1 Ca1 O1 120.0 3_785 2_755
O1 Ca1 O1 68.35(7) 3_675 2_755
O1 Ca1 O1 120.0 1_455 2_755
F1 Ca1 O1 90.0 1_556 2_765
F1 Ca1 O1 90.0 . 2_765
O1 Ca1 O1 51.65(7) 3_785 2_765
O1 Ca1 O1 120.0 3_675 2_765
O1 Ca1 O1 68.35(7) 1_455 2_765
O1 Ca1 O1 171.65(7) 2_755 2_765
F1 Ca1 O1 90.0 1_556 .
F1 Ca1 O1 90.0 . .
O1 Ca1 O1 68.35(7) 3_785 .
O1 Ca1 O1 120.0 3_675 .
O1 Ca1 O1 171.65(7) 1_455 .
O1 Ca1 O1 51.65(7) 2_755 .
O1 Ca1 O1 120.000(1) 2_765 .
F1 Ca1 C1 90.0 1_556 .
F1 Ca1 C1 90.0 . .
O1 Ca1 C1 94.17(3) 3_785 .
O1 Ca1 C1 94.17(3) 3_675 .
O1 Ca1 C1 145.83(3) 1_455 .
O1 Ca1 C1 25.83(3) 2_755 .
O1 Ca1 C1 145.83(3) 2_765 .
O1 Ca1 C1 25.83(3) . .
F1 Ca1 C1 90.0 1_556 1_565
F1 Ca1 C1 90.0 . 1_565
O1 Ca1 C1 25.83(3) 3_785 1_565
O1 Ca1 C1 145.83(3) 3_675 1_565
O1 Ca1 C1 94.17(3) 1_455 1_565
O1 Ca1 C1 145.83(3) 2_755 1_565
O1 Ca1 C1 25.83(3) 2_765 1_565
O1 Ca1 C1 94.17(3) . 1_565
C1 Ca1 C1 120.0 . 1_565
F1 Ca1 C1 90.0 1_556 1_455
F1 Ca1 C1 90.0 . 1_455
O1 Ca1 C1 145.83(3) 3_785 1_455
O1 Ca1 C1 25.83(3) 3_675 1_455
O1 Ca1 C1 25.83(3) 1_455 1_455
O1 Ca1 C1 94.17(3) 2_755 1_455
O1 Ca1 C1 94.17(3) 2_765 1_455
O1 Ca1 C1 145.83(3) . 1_455
C1 Ca1 C1 120.0 . 1_455
C1 Ca1 C1 120.0 1_565 1_455
F1 Ca1 K3 127.127(5) 1_556 1_545
F1 Ca1 K3 52.873(5) . 1_545
O1 Ca1 K3 135.862(17) 3_785 1_545
O1 Ca1 K3 48.73(2) 3_675 1_545
O1 Ca1 K3 86.67(3) 1_455 1_545
O1 Ca1 K3 48.73(2) 2_755 1_545
O1 Ca1 K3 135.862(17) 2_765 1_545
O1 Ca1 K3 86.67(3) . 1_545
C1 Ca1 K3 66.506(2) . 1_545
C1 Ca1 K3 142.873(5) 1_565 1_545
C1 Ca1 K3 66.506(2) 1_455 1_545
O1 K3 O1 145.27(2) 2_765 1_454
O1 K3 O1 106.70(5) 2_765 2_764
O1 K3 O1 62.25(4) 1_454 2_764
O1 K3 O1 62.25(4) 2_765 1_455
O1 K3 O1 106.70(5) 1_454 1_455
O1 K3 O1 145.27(2) 2_764 1_455
O1 K3 O1 62.25(4) 2_765 3_685
O1 K3 O1 145.27(2) 1_454 3_685
O1 K3 O1 145.27(2) 2_764 3_685
O1 K3 O1 62.25(4) 1_455 3_685
O1 K3 O1 145.27(2) 2_765 3_684
O1 K3 O1 62.25(4) 1_454 3_684
O1 K3 O1 62.25(4) 2_764 3_684
O1 K3 O1 145.27(2) 1_455 3_684
O1 K3 O1 106.70(5) 3_685 3_684
O1 K3 F1 72.636(10) 2_765 .
O1 K3 F1 72.636(10) 1_454 .
O1 K3 F1 72.636(10) 2_764 .
O1 K3 F1 72.636(10) 1_455 .
O1 K3 F1 126.65(2) 3_685 .
O1 K3 F1 126.65(2) 3_684 .
O1 K3 F1 72.636(10) 2_765 1_565
O1 K3 F1 126.65(2) 1_454 1_565
O1 K3 F1 72.636(10) 2_764 1_565
O1 K3 F1 126.65(2) 1_455 1_565
O1 K3 F1 72.636(10) 3_685 1_565
O1 K3 F1 72.636(10) 3_684 1_565
F1 K3 F1 120.0 . 1_565
O1 K3 F1 126.65(2) 2_765 1_455
O1 K3 F1 72.636(10) 1_454 1_455
O1 K3 F1 126.65(2) 2_764 1_455
O1 K3 F1 72.636(10) 1_455 1_455
O1 K3 F1 72.636(10) 3_685 1_455
O1 K3 F1 72.636(10) 3_684 1_455
F1 K3 F1 120.0 . 1_455
F1 K3 F1 120.0 1_565 1_455
O1 K3 Ca1 163.77(2) 2_765 1_454
O1 K3 Ca1 43.762(4) 1_454 1_454
O1 K3 Ca1 89.52(3) 2_764 1_454
O1 K3 Ca1 104.259(19) 1_455 1_454
O1 K3 Ca1 104.259(19) 3_685 1_454
O1 K3 Ca1 43.762(4) 3_684 1_454
F1 K3 Ca1 113.494(2) . 1_454
F1 K3 Ca1 113.494(2) 1_565 1_454
F1 K3 Ca1 37.127(5) 1_455 1_454
O1 K3 Ca1 43.762(4) 2_765 1_565
O1 K3 Ca1 163.77(2) 1_454 1_565
O1 K3 Ca1 104.259(19) 2_764 1_565
O1 K3 Ca1 89.52(3) 1_455 1_565
O1 K3 Ca1 43.762(4) 3_685 1_565
O1 K3 Ca1 104.259(19) 3_684 1_565
F1 K3 Ca1 113.494(2) . 1_565
F1 K3 Ca1 37.127(5) 1_565 1_565
F1 K3 Ca1 113.494(2) 1_455 1_565
Ca1 K3 Ca1 133.012(3) 1_454 1_565
O1 K3 Ca1 43.762(4) 2_765 .
O1 K3 Ca1 104.259(19) 1_454 .
O1 K3 Ca1 104.259(19) 2_764 .
O1 K3 Ca1 43.762(4) 1_455 .
O1 K3 Ca1 89.52(3) 3_685 .
O1 K3 Ca1 163.77(2) 3_684 .
F1 K3 Ca1 37.127(5) . .
F1 K3 Ca1 113.494(2) 1_565 .
F1 K3 Ca1 113.494(2) 1_455 .
Ca1 K3 Ca1 133.012(3) 1_454 .
Ca1 K3 Ca1 87.337(8) 1_565 .
Ca1 F1 Ca1 180.0 1_554 .
Ca1 F1 K3 90.0 1_554 .
Ca1 F1 K3 90.0 . .
Ca1 F1 K3 90.0 1_554 1_655
Ca1 F1 K3 90.0 . 1_655
K3 F1 K3 120.0 . 1_655
Ca1 F1 K3 90.0 1_554 1_545
Ca1 F1 K3 90.0 . 1_545
K3 F1 K3 120.0 . 1_545
K3 F1 K3 120.0 1_655 1_545
C1 O1 Ca1 94.17(3) . 1_655
C1 O1 Ca1 94.17(3) . .
Ca1 O1 Ca1 171.65(6) 1_655 .
C1 O1 K3 126.65(2) . 1_656
Ca1 O1 K3 87.51(2) 1_655 1_656
Ca1 O1 K3 87.51(2) . 1_656
C1 O1 K3 126.65(2) . 1_655
Ca1 O1 K3 87.51(2) 1_655 1_655
Ca1 O1 K3 87.51(2) . 1_655
K3 O1 K3 106.70(5) 1_656 1_655
O1 C1 O1 120.0 2_755 .
O1 C1 O1 120.0 2_755 3_775
O1 C1 O1 120.0 . 3_775
O1 C1 Ca1 60.0 2_755 .
O1 C1 Ca1 60.0 . .
O1 C1 Ca1 180.0 3_775 .
O1 C1 Ca1 60.0 2_755 1_545
O1 C1 Ca1 180.0 . 1_545
O1 C1 Ca1 60.0 3_775 1_545
Ca1 C1 Ca1 120.0 . 1_545
O1 C1 Ca1 180.0 2_755 1_655
O1 C1 Ca1 60.0 . 1_655
O1 C1 Ca1 60.0 3_775 1_655
Ca1 C1 Ca1 120.0 . 1_655
Ca1 C1 Ca1 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
Ca1 F1 2.2276(4) 1_556
Ca1 F1 2.2276(4) .
Ca1 O1 2.5552(3) 3_785
Ca1 O1 2.5552(3) 3_675
Ca1 O1 2.5552(3) 1_455
Ca1 O1 2.5552(3) 2_755
Ca1 O1 2.5552(3) 2_765
Ca1 O1 2.5552(3) .
Ca1 C1 2.9426(4) .
Ca1 C1 2.9426(4) 1_565
Ca1 C1 2.9426(4) 1_455
Ca1 K3 3.6907(3) 1_545
K3 O1 2.7765(9) 2_765
K3 O1 2.7765(9) 1_454
K3 O1 2.7765(9) 2_764
K3 O1 2.7765(9) 1_455
K3 O1 2.7765(9) 3_685
K3 O1 2.7765(9) 3_684
K3 F1 2.9426(4) .
K3 F1 2.9426(4) 1_565
K3 F1 2.9426(3) 1_455
K3 Ca1 3.6907(4) 1_454
K3 Ca1 3.6907(3) 1_565
F1 Ca1 2.2276(4) 1_554
F1 K3 2.9426(3) 1_655
F1 K3 2.9426(4) 1_545
O1 C1 1.2853(15) .
O1 Ca1 2.5552(3) 1_655
O1 K3 2.7765(9) 1_656
O1 K3 2.7765(9) 1_655
C1 O1 1.2853(15) 2_755
C1 O1 1.2853(15) 3_775
C1 Ca1 2.9426(4) 1_545
C1 Ca1 2.9426(3) 1_655
