#------------------------------------------------------------------------------
#$Date: 2022-02-23 12:09:43 +0200 (Wed, 23 Feb 2022) $
#$Revision: 273129 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/72/4107200.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_4107200
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 O3 Rb'
_chemical_formula_weight         204.56
_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_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            3
_cell_length_a                   9.1979(6)
_cell_length_b                   9.1979(6)
_cell_length_c                   4.4463(6)
_cell_measurement_reflns_used    1033
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3738
_cell_measurement_theta_min      4.4318
_cell_volume                     325.77(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2531
_diffrn_reflns_theta_full        27.37
_diffrn_reflns_theta_max         27.37
_diffrn_reflns_theta_min         4.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    12.479
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4993
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.128
_exptl_crystal_description       Prism
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.0300
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0195
_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)+(0.0124P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0352
_refine_ls_wR_factor_ref         0.0353
_reflns_number_gt                299
_reflns_number_total             308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja209276a_si_002_3.cif
_cod_data_source_block           RbCaCO3F
_cod_depositor_comments
;

2022-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C3 Ca3 F3 O9 Rb3'
_cod_original_formula_weight         613.68
_cod_original_formula_units_Z            1
_cod_database_code               4107200
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
Rb1 Rb 0.0000 0.71733(6) 0.0000 0.01743(16) Uani 1 4 d S
Ca1 Ca -0.38568(14) 0.61432(14) -0.5000 0.0095(2) Uani 1 4 d S
F1 F -0.3820(4) 0.6180(4) -1.0000 0.0269(8) Uani 1 4 d S
O1 O -0.5158(3) 0.7956(3) -0.5000 0.0152(6) Uani 1 2 d S
O2 O -0.1387(5) 0.8613(5) -0.5000 0.0309(12) Uani 1 4 d S
C1 C -0.6667 0.6667 -0.5000 0.0124(17) Uani 1 6 d S
C2 C 0.0000 1.0000 -0.5000 0.015(2) 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'
Ca Ca 0.2262 0.3064 '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
O1 Rb1 O1 132.79(10) 7_464 2_676
O1 Rb1 O1 65.57(9) 7_464 2_675
O1 Rb1 O1 95.33(8) 2_676 2_675
O1 Rb1 O1 95.33(8) 7_464 7_465
O1 Rb1 O1 65.57(9) 2_676 7_465
O1 Rb1 O1 132.79(10) 2_675 7_465
O1 Rb1 F1 66.39(5) 7_464 3_456
O1 Rb1 F1 66.39(5) 2_676 3_456
O1 Rb1 F1 66.39(5) 2_675 3_456
O1 Rb1 F1 66.39(5) 7_465 3_456
O1 Rb1 F1 128.96(5) 7_464 2_676
O1 Rb1 F1 65.49(6) 2_676 2_676
O1 Rb1 F1 65.49(6) 2_675 2_676
O1 Rb1 F1 128.96(5) 7_465 2_676
F1 Rb1 F1 105.48(5) 3_456 2_676
O1 Rb1 F1 65.49(6) 7_464 1_556
O1 Rb1 F1 128.96(5) 2_676 1_556
O1 Rb1 F1 128.96(5) 2_675 1_556
O1 Rb1 F1 65.49(6) 7_465 1_556
F1 Rb1 F1 105.48(5) 3_456 1_556
F1 Rb1 F1 149.03(11) 2_676 1_556
O1 Rb1 O2 163.08(10) 7_464 2_676
O1 Rb1 O2 62.61(8) 2_676 2_676
O1 Rb1 O2 125.36(9) 2_675 2_676
O1 Rb1 O2 85.30(5) 7_465 2_676
F1 Rb1 O2 128.32(6) 3_456 2_676
F1 Rb1 O2 59.87(8) 2_676 2_676
F1 Rb1 O2 99.84(10) 1_556 2_676
O1 Rb1 O2 62.61(8) 7_464 .
O1 Rb1 O2 163.08(10) 2_676 .
O1 Rb1 O2 85.30(5) 2_675 .
O1 Rb1 O2 125.36(9) 7_465 .
F1 Rb1 O2 128.32(6) 3_456 .
F1 Rb1 O2 99.84(10) 2_676 .
F1 Rb1 O2 59.87(8) 1_556 .
O2 Rb1 O2 103.35(11) 2_676 .
O1 Rb1 O2 125.36(9) 7_464 1_556
O1 Rb1 O2 85.30(5) 2_676 1_556
O1 Rb1 O2 163.08(10) 2_675 1_556
O1 Rb1 O2 62.61(8) 7_465 1_556
F1 Rb1 O2 128.32(6) 3_456 1_556
F1 Rb1 O2 99.84(10) 2_676 1_556
F1 Rb1 O2 59.87(8) 1_556 1_556
O2 Rb1 O2 40.86(17) 2_676 1_556
O2 Rb1 O2 89.266(15) . 1_556
O1 Rb1 O2 85.30(5) 7_464 2_675
O1 Rb1 O2 125.36(9) 2_676 2_675
O1 Rb1 O2 62.61(8) 2_675 2_675
O1 Rb1 O2 163.08(10) 7_465 2_675
F1 Rb1 O2 128.32(6) 3_456 2_675
F1 Rb1 O2 59.87(8) 2_676 2_675
F1 Rb1 O2 99.84(10) 1_556 2_675
O2 Rb1 O2 89.266(15) 2_676 2_675
O2 Rb1 O2 40.86(17) . 2_675
O2 Rb1 O2 103.35(11) 1_556 2_675
O1 Rb1 C2 141.70(5) 7_464 1_556
O1 Rb1 C2 79.86(4) 2_676 1_556
O1 Rb1 C2 141.70(5) 2_675 1_556
O1 Rb1 C2 79.86(4) 7_465 1_556
F1 Rb1 C2 139.468(7) 3_456 1_556
F1 Rb1 C2 78.29(4) 2_676 1_556
F1 Rb1 C2 78.29(4) 1_556 1_556
O2 Rb1 C2 21.89(9) 2_676 1_556
O2 Rb1 C2 89.16(4) . 1_556
O2 Rb1 C2 21.89(9) 1_556 1_556
O2 Rb1 C2 89.16(4) 2_675 1_556
F1 Ca1 F1 178.3(2) 1_556 .
F1 Ca1 O2 89.14(10) 1_556 .
F1 Ca1 O2 89.14(10) . .
F1 Ca1 O1 90.65(7) 1_556 9_444
F1 Ca1 O1 90.65(7) . 9_444
O2 Ca1 O1 138.59(6) . 9_444
F1 Ca1 O1 90.65(7) 1_556 3_355
F1 Ca1 O1 90.65(7) . 3_355
O2 Ca1 O1 138.59(6) . 3_355
O1 Ca1 O1 82.83(12) 9_444 3_355
F1 Ca1 O1 89.919(9) 1_556 7_464
F1 Ca1 O1 89.919(9) . 7_464
O2 Ca1 O1 84.59(8) . 7_464
O1 Ca1 O1 54.00(13) 9_444 7_464
O1 Ca1 O1 136.83(5) 3_355 7_464
F1 Ca1 O1 89.919(9) 1_556 .
F1 Ca1 O1 89.919(9) . .
O2 Ca1 O1 84.59(8) . .
O1 Ca1 O1 136.83(5) 9_444 .
O1 Ca1 O1 54.00(13) 3_355 .
O1 Ca1 O1 169.17(15) 7_464 .
F1 Ca1 C1 90.32(4) 1_556 7_464
F1 Ca1 C1 90.32(4) . 7_464
O2 Ca1 C1 111.60(2) . 7_464
O1 Ca1 C1 26.98(6) 9_444 7_464
O1 Ca1 C1 109.81(7) 3_355 7_464
O1 Ca1 C1 27.02(6) 7_464 7_464
O1 Ca1 C1 163.81(9) . 7_464
F1 Ca1 C1 90.32(4) 1_556 .
F1 Ca1 C1 90.32(4) . .
O2 Ca1 C1 111.60(2) . .
O1 Ca1 C1 109.81(7) 9_444 .
O1 Ca1 C1 26.98(6) 3_355 .
O1 Ca1 C1 163.81(9) 7_464 .
O1 Ca1 C1 27.02(6) . .
C1 Ca1 C1 136.79(5) 7_464 .
F1 Ca1 Rb1 126.95(10) 1_556 2_564
F1 Ca1 Rb1 54.78(10) . 2_564
O2 Ca1 Rb1 143.916(14) . 2_564
O1 Ca1 Rb1 52.69(4) 9_444 2_564
O1 Ca1 Rb1 52.69(4) 3_355 2_564
O1 Ca1 Rb1 94.37(6) 7_464 2_564
O1 Ca1 Rb1 94.37(6) . 2_564
C1 Ca1 Rb1 72.69(2) 7_464 2_564
C1 Ca1 Rb1 72.69(2) . 2_564
F1 Ca1 Rb1 54.78(10) 1_556 2_565
F1 Ca1 Rb1 126.95(10) . 2_565
O2 Ca1 Rb1 143.916(14) . 2_565
O1 Ca1 Rb1 52.69(4) 9_444 2_565
O1 Ca1 Rb1 52.69(4) 3_355 2_565
O1 Ca1 Rb1 94.37(6) 7_464 2_565
O1 Ca1 Rb1 94.37(6) . 2_565
C1 Ca1 Rb1 72.69(2) 7_464 2_565
C1 Ca1 Rb1 72.69(2) . 2_565
Rb1 Ca1 Rb1 72.17(3) 2_564 2_565
F1 Ca1 Rb1 54.45(7) 1_556 .
F1 Ca1 Rb1 124.33(7) . .
O2 Ca1 Rb1 54.615(16) . .
O1 Ca1 Rb1 92.89(5) 9_444 .
O1 Ca1 Rb1 144.889(12) 3_355 .
O1 Ca1 Rb1 50.79(5) 7_464 .
O1 Ca1 Rb1 121.53(6) . .
C1 Ca1 Rb1 70.962(12) 7_464 .
C1 Ca1 Rb1 138.817(15) . .
Rb1 Ca1 Rb1 143.643(14) 2_564 .
Rb1 Ca1 Rb1 97.504(11) 2_565 .
Ca1 F1 Ca1 178.3(2) 1_554 .
Ca1 F1 Rb1 89.14(10) 1_554 2_564
Ca1 F1 Rb1 89.14(10) . 2_564
Ca1 F1 Rb1 90.61(7) 1_554 1_554
Ca1 F1 Rb1 90.61(7) . 1_554
Rb1 F1 Rb1 134.52(5) 2_564 1_554
Ca1 F1 Rb1 90.61(7) 1_554 3_464
Ca1 F1 Rb1 90.61(7) . 3_464
Rb1 F1 Rb1 134.52(5) 2_564 3_464
Rb1 F1 Rb1 90.97(11) 1_554 3_464
C1 O1 Ca1 93.68(14) . 2_575
C1 O1 Ca1 92.32(15) . .
Ca1 O1 Ca1 174.00(13) 2_575 .
C1 O1 Rb1 132.32(4) . 3_465
Ca1 O1 Rb1 86.68(7) 2_575 3_465
Ca1 O1 Rb1 89.28(7) . 3_465
C1 O1 Rb1 132.32(4) . 3_464
Ca1 O1 Rb1 86.68(7) 2_575 3_464
Ca1 O1 Rb1 89.28(7) . 3_464
Rb1 O1 Rb1 95.33(8) 3_465 3_464
C2 O2 Ca1 180.0(6) . .
C2 O2 Rb1 90.44(9) . 1_554
Ca1 O2 Rb1 89.56(9) . 1_554
C2 O2 Rb1 90.44(9) . .
Ca1 O2 Rb1 89.56(9) . .
Rb1 O2 Rb1 89.266(15) 1_554 .
C2 O2 Rb1 90.44(9) . 3_464
Ca1 O2 Rb1 89.56(9) . 3_464
Rb1 O2 Rb1 90.727(15) 1_554 3_464
Rb1 O2 Rb1 179.11(18) . 3_464
C2 O2 Rb1 90.44(9) . 3_465
Ca1 O2 Rb1 89.56(9) . 3_465
Rb1 O2 Rb1 179.11(18) 1_554 3_465
Rb1 O2 Rb1 90.727(15) . 3_465
Rb1 O2 Rb1 89.266(15) 3_464 3_465
O1 C1 O1 120.0 2_575 .
O1 C1 O1 120.0 2_575 3_355
O1 C1 O1 120.0 . 3_355
O1 C1 Ca1 60.66(12) 2_575 2_575
O1 C1 Ca1 59.34(12) . 2_575
O1 C1 Ca1 179.34(12) 3_355 2_575
O1 C1 Ca1 59.34(12) 2_575 3_355
O1 C1 Ca1 179.34(12) . 3_355
O1 C1 Ca1 60.66(12) 3_355 3_355
Ca1 C1 Ca1 120.0 2_575 3_355
O1 C1 Ca1 179.34(12) 2_575 .
O1 C1 Ca1 60.66(12) . .
O1 C1 Ca1 59.34(12) 3_355 .
Ca1 C1 Ca1 120.0 2_575 .
Ca1 C1 Ca1 120.0 3_355 .
O2 C2 O2 120.0 . 2_675
O2 C2 O2 120.000(1) . 3_465
O2 C2 O2 120.000(1) 2_675 3_465
O2 C2 Rb1 139.468(8) . 2_675
O2 C2 Rb1 67.665(3) 2_675 2_675
O2 C2 Rb1 67.665(3) 3_465 2_675
O2 C2 Rb1 67.665(3) . 1_554
O2 C2 Rb1 67.665(3) 2_675 1_554
O2 C2 Rb1 139.468(7) 3_465 1_554
Rb1 C2 Rb1 135.330(5) 2_675 1_554
O2 C2 Rb1 67.665(3) . 3_464
O2 C2 Rb1 139.468(7) 2_675 3_464
O2 C2 Rb1 67.665(3) 3_465 3_464
Rb1 C2 Rb1 135.330(5) 2_675 3_464
Rb1 C2 Rb1 82.328(11) 1_554 3_464
O2 C2 Rb1 67.665(3) . .
O2 C2 Rb1 67.665(3) 2_675 .
O2 C2 Rb1 139.468(7) 3_465 .
Rb1 C2 Rb1 82.328(11) 2_675 .
Rb1 C2 Rb1 81.065(15) 1_554 .
Rb1 C2 Rb1 135.330(5) 3_464 .
O2 C2 Rb1 139.468(7) . 2_674
O2 C2 Rb1 67.665(3) 2_675 2_674
O2 C2 Rb1 67.665(3) 3_465 2_674
Rb1 C2 Rb1 81.065(15) 2_675 2_674
Rb1 C2 Rb1 82.328(11) 1_554 2_674
Rb1 C2 Rb1 82.328(11) 3_464 2_674
Rb1 C2 Rb1 135.330(5) . 2_674
O2 C2 Rb1 67.665(3) . 3_465
O2 C2 Rb1 139.468(7) 2_675 3_465
O2 C2 Rb1 67.665(3) 3_465 3_465
Rb1 C2 Rb1 82.328(11) 2_675 3_465
Rb1 C2 Rb1 135.330(5) 1_554 3_465
Rb1 C2 Rb1 81.065(15) 3_464 3_465
Rb1 C2 Rb1 82.328(11) . 3_465
Rb1 C2 Rb1 135.330(5) 2_674 3_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 O1 3.0074(19) 7_464
Rb1 O1 3.0074(19) 2_676
Rb1 O1 3.0074(19) 2_675
Rb1 O1 3.0074(19) 7_465
Rb1 F1 3.084(4) 3_456
Rb1 F1 3.158(3) 2_676
Rb1 F1 3.158(3) 1_556
Rb1 O2 3.1643(4) 2_676
Rb1 O2 3.1643(4) .
Rb1 O2 3.1643(4) 1_556
Rb1 O2 3.1643(4) 2_675
Rb1 C2 3.4209(5) 1_556
Ca1 F1 2.2234(3) 1_556
Ca1 F1 2.2234(3) .
Ca1 O2 2.272(5) .
Ca1 O1 2.462(3) 9_444
Ca1 O1 2.462(3) 3_355
Ca1 O1 2.492(3) 7_464
Ca1 O1 2.492(3) .
Ca1 C1 2.8558(5) 7_464
Ca1 C1 2.8558(5) .
Ca1 Rb1 3.7746(12) 2_564
Ca1 Rb1 3.7746(12) 2_565
F1 Ca1 2.2234(3) 1_554
F1 Rb1 3.084(4) 2_564
F1 Rb1 3.158(3) 1_554
F1 Rb1 3.158(3) 3_464
O1 C1 1.298(3) .
O1 Ca1 2.462(3) 2_575
O1 Rb1 3.0074(18) 3_465
O1 Rb1 3.0074(18) 3_464
O2 C2 1.276(5) .
O2 Rb1 3.1643(4) 1_554
O2 Rb1 3.1643(4) 3_464
O2 Rb1 3.1643(4) 3_465
C1 O1 1.298(3) 2_575
C1 O1 1.298(3) 3_355
C1 Ca1 2.8558(5) 2_575
C1 Ca1 2.8558(5) 3_355
C2 O2 1.276(5) 2_675
C2 O2 1.276(5) 3_465
C2 Rb1 3.4209(5) 2_675
C2 Rb1 3.4209(5) 1_554
C2 Rb1 3.4209(5) 3_464
C2 Rb1 3.4209(5) 2_674
C2 Rb1 3.4209(5) 3_465
