#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:30:07 +0100 (vie 22 de nov de 2019) $
#$Revision: 231436 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/32/4003215.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_4003215
loop_
_publ_author_name
'Yang, Guangsai'
'Peng, Guang'
'Ye, Ning'
'wang, Jiyang'
'Luo, Min'
'Yan, Tao'
'Zhou, Yuqiao'
_publ_section_title
;
 Structural Modulation of Anionic Group Architectures by Cations to
 Optimize SHG Effects: A Facile Route to New NLO Materials in the ATCO3F
 (A = K, Rb; T = Zn, Cd) Series
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7520
_journal_paper_doi               10.1021/acs.chemmater.5b03890
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C F O3 Rb Zn'
_chemical_formula_weight         229.85
_space_group_IT_number           188
_space_group_name_Hall           'P -6c 2'
_space_group_name_H-M_alt        'P -6 c 2'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 c 2'
_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            2
_cell_length_a                   5.1035(9)
_cell_length_b                   5.1035(9)
_cell_length_c                   8.619(4)
_cell_measurement_reflns_used    353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4315
_cell_measurement_theta_min      4.6119
_cell_volume                     194.41(10)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device
; 
Mercury70 (2x2 bin mode) 
;
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_detector       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  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0321
_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       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1243
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         4.61
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    18.641
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6581
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    3.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(19)
_refine_ls_extinction_coef       0.101(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0172
_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)+(0.0080P)²+0.1600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0332
_reflns_number_gt                116
_reflns_number_total             162
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b03890_si_005.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-6c2
_cod_database_code               4003215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'-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
_atom_site_disorder_group
Zn1 Zn 1.0000 1.0000 0.7500 0.0125(4) Uani 1 6 d S .
F1 F 1.0000 1.0000 1.0000 0.0181(14) Uani 1 6 d S .
O1A O 0.3450(18) 0.4220(15) 0.7500 0.0141(13) Uani 0.689(9) 2 d SP 1
O1B O 0.585(3) 0.665(4) 0.7500 0.0141(13) Uani 0.31 2 d SP 2
C1 C 0.3333 0.6667 0.7500 0.0081(17) Uani 1 6 d S .
Rb1 Rb 0.6667 0.3333 1.0000 0.0152(4) Uani 1 6 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O1B Zn1 O1B 120.000(6) . 3_675
O1B Zn1 O1B 120.000(11) . 2_765
O1B Zn1 O1B 120.000(16) 3_675 2_765
O1B Zn1 O1A 159.6(4) . 1_665
O1B Zn1 O1A 39.6(4) 3_675 1_665
O1B Zn1 O1A 80.4(4) 2_765 1_665
O1B Zn1 O1A 39.6(4) . 2_665
O1B Zn1 O1A 80.4(4) 3_675 2_665
O1B Zn1 O1A 159.6(4) 2_765 2_665
O1A Zn1 O1A 120.000(1) 1_665 2_665
O1B Zn1 O1A 80.4(4) . 3_665
O1B Zn1 O1A 159.6(4) 3_675 3_665
O1B Zn1 O1A 39.6(4) 2_765 3_665
O1A Zn1 O1A 120.000(6) 1_665 3_665
O1A Zn1 O1A 120.000(7) 2_665 3_665
O1B Zn1 F1 90.000(2) . .
O1B Zn1 F1 90.000(2) 3_675 .
O1B Zn1 F1 90.000(2) 2_765 .
O1A Zn1 F1 90.000(2) 1_665 .
O1A Zn1 F1 90.0 2_665 .
O1A Zn1 F1 90.0 3_665 .
O1B Zn1 F1 90.000(2) . 4_556
O1B Zn1 F1 90.000(2) 3_675 4_556
O1B Zn1 F1 90.000(1) 2_765 4_556
O1A Zn1 F1 90.000(2) 1_665 4_556
O1A Zn1 F1 90.0 2_665 4_556
O1A Zn1 F1 90.0 3_665 4_556
F1 Zn1 F1 180.0 . 4_556
O1B Zn1 Rb1 52.1(3) . 4_556
O1B Zn1 Rb1 139.54(19) 3_675 4_556
O1B Zn1 Rb1 81.5(4) 2_765 4_556
O1A Zn1 Rb1 139.28(9) 1_665 4_556
O1A Zn1 Rb1 82.05(16) 2_665 4_556
O1A Zn1 Rb1 51.72(13) 3_665 4_556
F1 Zn1 Rb1 126.178(13) . 4_556
F1 Zn1 Rb1 53.822(13) 4_556 4_556
O1B Zn1 Rb1 139.54(19) . 1_665
O1B Zn1 Rb1 81.5(4) 3_675 1_665
O1B Zn1 Rb1 52.1(3) 2_765 1_665
O1A Zn1 Rb1 51.72(13) 1_665 1_665
O1A Zn1 Rb1 139.28(9) 2_665 1_665
O1A Zn1 Rb1 82.05(16) 3_665 1_665
F1 Zn1 Rb1 53.822(13) . 1_665
F1 Zn1 Rb1 126.178(13) 4_556 1_665
Rb1 Zn1 Rb1 132.394(8) 4_556 1_665
O1B Zn1 Rb1 81.5(4) . 4_566
O1B Zn1 Rb1 52.1(3) 3_675 4_566
O1B Zn1 Rb1 139.54(19) 2_765 4_566
O1A Zn1 Rb1 82.05(16) 1_665 4_566
O1A Zn1 Rb1 51.72(13) 2_665 4_566
O1A Zn1 Rb1 139.28(9) 3_665 4_566
F1 Zn1 Rb1 126.178(13) . 4_566
F1 Zn1 Rb1 53.822(13) 4_556 4_566
Rb1 Zn1 Rb1 88.701(19) 4_556 4_566
Rb1 Zn1 Rb1 132.394(8) 1_665 4_566
O1B Zn1 Rb1 81.5(4) . 1_565
O1B Zn1 Rb1 52.1(3) 3_675 1_565
O1B Zn1 Rb1 139.54(19) 2_765 1_565
O1A Zn1 Rb1 82.05(16) 1_665 1_565
O1A Zn1 Rb1 51.72(13) 2_665 1_565
O1A Zn1 Rb1 139.28(9) 3_665 1_565
F1 Zn1 Rb1 53.822(13) . 1_565
F1 Zn1 Rb1 126.178(13) 4_556 1_565
Rb1 Zn1 Rb1 132.394(8) 4_556 1_565
Rb1 Zn1 Rb1 88.701(19) 1_665 1_565
Rb1 Zn1 Rb1 72.36(3) 4_566 1_565
Zn1 F1 Zn1 180.0 7_775 .
Zn1 F1 Rb1 90.0 7_775 1_565
Zn1 F1 Rb1 90.0 . 1_565
Zn1 F1 Rb1 90.0 7_775 1_665
Zn1 F1 Rb1 90.0 . 1_665
Rb1 F1 Rb1 120.0 1_565 1_665
Zn1 F1 Rb1 90.0 7_775 .
Zn1 F1 Rb1 90.0 . .
Rb1 F1 Rb1 120.0 1_565 .
Rb1 F1 Rb1 120.0 1_665 .
C1 O1A Zn1 127.6(5) . 1_445
C1 O1A Rb1 117.5(3) . .
Zn1 O1A Rb1 95.48(18) 1_445 .
C1 O1A Rb1 117.5(3) . 4_556
Zn1 O1A Rb1 95.48(18) 1_445 4_556
Rb1 O1A Rb1 96.9(2) . 4_556
C1 O1B Zn1 130.2(11) . .
C1 O1B Rb1 116.1(6) . 4_556
Zn1 O1B Rb1 95.8(4) . 4_556
C1 O1B Rb1 116.1(6) . .
Zn1 O1B Rb1 95.8(4) . .
Rb1 O1B Rb1 96.1(5) 4_556 .
O1A C1 O1A 120.000(3) 3_565 2_665
O1A C1 O1A 120.000(10) 3_565 .
O1A C1 O1A 120.000(7) 2_665 .
O1A C1 O1B 62.6(7) 3_565 2_665
O1A C1 O1B 57.4(7) 2_665 2_665
O1A C1 O1B 177.4(7) . 2_665
O1A C1 O1B 57.4(7) 3_565 3_565
O1A C1 O1B 177.4(7) 2_665 3_565
O1A C1 O1B 62.6(7) . 3_565
O1B C1 O1B 120.000(9) 2_665 3_565
O1A C1 O1B 177.4(7) 3_565 .
O1A C1 O1B 62.6(7) 2_665 .
O1A C1 O1B 57.4(7) . .
O1B C1 O1B 120.00(2) 2_665 .
O1B C1 O1B 120.000(11) 3_565 .
O1A C1 Rb1 44.38(19) 3_565 4_456
O1A C1 Rb1 133.0(2) 2_665 4_456
O1A C1 Rb1 91.9(3) . 4_456
O1B C1 Rb1 90.3(6) 2_665 4_456
O1B C1 Rb1 45.5(4) 3_565 4_456
O1B C1 Rb1 134.2(4) . 4_456
O1A C1 Rb1 91.9(3) 3_565 1_565
O1A C1 Rb1 44.38(19) 2_665 1_565
O1A C1 Rb1 133.0(2) . 1_565
O1B C1 Rb1 45.5(4) 2_665 1_565
O1B C1 Rb1 134.2(4) 3_565 1_565
O1B C1 Rb1 90.3(6) . 1_565
Rb1 C1 Rb1 132.394(8) 4_456 1_565
O1A C1 Rb1 91.9(3) 3_565 4_566
O1A C1 Rb1 44.38(19) 2_665 4_566
O1A C1 Rb1 133.0(2) . 4_566
O1B C1 Rb1 45.5(4) 2_665 4_566
O1B C1 Rb1 134.2(4) 3_565 4_566
O1B C1 Rb1 90.3(6) . 4_566
Rb1 C1 Rb1 88.701(19) 4_456 4_566
Rb1 C1 Rb1 72.36(3) 1_565 4_566
O1A C1 Rb1 44.38(19) 3_565 1_455
O1A C1 Rb1 133.0(2) 2_665 1_455
O1A C1 Rb1 91.9(3) . 1_455
O1B C1 Rb1 90.3(6) 2_665 1_455
O1B C1 Rb1 45.5(4) 3_565 1_455
O1B C1 Rb1 134.2(4) . 1_455
Rb1 C1 Rb1 72.36(3) 4_456 1_455
Rb1 C1 Rb1 88.701(19) 1_565 1_455
Rb1 C1 Rb1 132.394(8) 4_566 1_455
O1A C1 Rb1 133.0(2) 3_565 .
O1A C1 Rb1 91.9(3) 2_665 .
O1A C1 Rb1 44.38(19) . .
O1B C1 Rb1 134.2(4) 2_665 .
O1B C1 Rb1 90.3(6) 3_565 .
O1B C1 Rb1 45.5(4) . .
Rb1 C1 Rb1 132.394(8) 4_456 .
Rb1 C1 Rb1 88.701(18) 1_565 .
Rb1 C1 Rb1 132.394(8) 4_566 .
Rb1 C1 Rb1 88.701(18) 1_455 .
O1A C1 Rb1 133.0(2) 3_565 4_556
O1A C1 Rb1 91.9(3) 2_665 4_556
O1A C1 Rb1 44.38(19) . 4_556
O1B C1 Rb1 134.2(4) 2_665 4_556
O1B C1 Rb1 90.3(6) 3_565 4_556
O1B C1 Rb1 45.5(4) . 4_556
Rb1 C1 Rb1 88.701(19) 4_456 4_556
Rb1 C1 Rb1 132.394(8) 1_565 4_556
Rb1 C1 Rb1 88.701(19) 4_566 4_556
Rb1 C1 Rb1 132.394(8) 1_455 4_556
Rb1 C1 Rb1 72.36(3) . 4_556
O1A Rb1 O1A 120.8(3) 8_655 2_655
O1A Rb1 O1A 101.9(2) 8_655 3_665
O1A Rb1 O1A 70.09(17) 2_655 3_665
O1A Rb1 O1A 70.09(17) 8_655 9
O1A Rb1 O1A 101.9(2) 2_655 9
O1A Rb1 O1A 164.3(3) 3_665 9
O1A Rb1 O1A 164.3(3) 8_655 .
O1A Rb1 O1A 70.09(17) 2_655 .
O1A Rb1 O1A 70.09(17) 3_665 .
O1A Rb1 O1A 120.8(3) 9 .
O1A Rb1 O1A 70.09(17) 8_655 7_665
O1A Rb1 O1A 164.3(3) 2_655 7_665
O1A Rb1 O1A 120.8(3) 3_665 7_665
O1A Rb1 O1A 70.09(17) 9 7_665
O1A Rb1 O1A 101.9(2) . 7_665
O1A Rb1 O1B 24.6(3) 8_655 8_655
O1A Rb1 O1B 141.8(4) 2_655 8_655
O1A Rb1 O1B 96.5(2) 3_665 8_655
O1A Rb1 O1B 81.5(2) 9 8_655
O1A Rb1 O1B 140.5(4) . 8_655
O1A Rb1 O1B 52.1(2) 7_665 8_655
O1A Rb1 O1B 141.8(4) 8_655 2_655
O1A Rb1 O1B 24.6(3) 2_655 2_655
O1A Rb1 O1B 81.5(2) 3_665 2_655
O1A Rb1 O1B 96.5(2) 9 2_655
O1A Rb1 O1B 52.1(2) . 2_655
O1A Rb1 O1B 140.5(4) 7_665 2_655
O1B Rb1 O1B 165.6(6) 8_655 2_655
O1A Rb1 O1B 52.1(2) 8_655 9
O1A Rb1 O1B 96.5(2) 2_655 9
O1A Rb1 O1B 140.5(4) 3_665 9
O1A Rb1 O1B 24.6(3) 9 9
O1A Rb1 O1B 141.8(4) . 9
O1A Rb1 O1B 81.5(2) 7_665 9
O1B Rb1 O1B 70.7(4) 8_655 9
O1B Rb1 O1B 101.7(5) 2_655 9
O1A Rb1 O1B 96.5(2) 8_655 3_665
O1A Rb1 O1B 52.1(2) 2_655 3_665
O1A Rb1 O1B 24.6(3) 3_665 3_665
O1A Rb1 O1B 140.5(4) 9 3_665
O1A Rb1 O1B 81.5(2) . 3_665
O1A Rb1 O1B 141.8(4) 7_665 3_665
O1B Rb1 O1B 101.7(5) 8_655 3_665
O1B Rb1 O1B 70.7(4) 2_655 3_665
O1B Rb1 O1B 119.2(6) 9 3_665
O1A Rb1 O1B 81.5(2) 8_655 7_665
O1A Rb1 O1B 140.5(4) 2_655 7_665
O1A Rb1 O1B 141.8(4) 3_665 7_665
O1A Rb1 O1B 52.1(2) 9 7_665
O1A Rb1 O1B 96.5(2) . 7_665
O1A Rb1 O1B 24.6(3) 7_665 7_665
O1B Rb1 O1B 70.7(4) 8_655 7_665
O1B Rb1 O1B 119.2(6) 2_655 7_665
O1B Rb1 O1B 70.7(4) 9 7_665
O1B Rb1 O1B 165.6(6) 3_665 7_665
O1A Rb1 O1B 140.5(4) 8_655 .
O1A Rb1 O1B 81.5(2) 2_655 .
O1A Rb1 O1B 52.1(2) 3_665 .
O1A Rb1 O1B 141.8(4) 9 .
O1A Rb1 O1B 24.6(3) . .
O1A Rb1 O1B 96.5(2) 7_665 .
O1B Rb1 O1B 119.2(6) 8_655 .
O1B Rb1 O1B 70.7(4) 2_655 .
O1B Rb1 O1B 165.6(6) 9 .
O1B Rb1 O1B 70.7(4) 3_665 .
O1B Rb1 O1B 101.7(5) 7_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1B 1.947(16) .
Zn1 O1B 1.947(16) 3_675
Zn1 O1B 1.947(16) 2_765
Zn1 O1A 1.987(7) 1_665
Zn1 O1A 1.987(7) 2_665
Zn1 O1A 1.987(7) 3_665
Zn1 F1 2.1547(9) .
Zn1 F1 2.1547(10) 4_556
Zn1 Rb1 3.6503(7) 4_556
Zn1 Rb1 3.6503(7) 1_665
Zn1 Rb1 3.6503(7) 4_566
Zn1 Rb1 3.6503(7) 1_565
F1 Zn1 2.1547(9) 7_775
F1 Rb1 2.9465(5) 1_565
F1 Rb1 2.9465(5) 1_665
F1 Rb1 2.9465(5) .
O1A C1 1.279(6) .
O1A Zn1 1.987(7) 1_445
O1A Rb1 2.879(5) .
O1A Rb1 2.879(5) 4_556
O1B C1 1.287(14) .
O1B Rb1 2.897(10) 4_556
O1B Rb1 2.897(10) .
C1 O1A 1.279(6) 3_565
C1 O1A 1.279(7) 2_665
C1 O1B 1.287(14) 2_665
C1 O1B 1.287(15) 3_565
C1 Rb1 3.6503(7) 4_456
C1 Rb1 3.6503(7) 1_565
C1 Rb1 3.6503(7) 4_566
C1 Rb1 3.6503(7) 1_455
C1 Rb1 3.6503(7) .
C1 Rb1 3.6503(7) 4_556
Rb1 O1A 2.879(5) 8_655
Rb1 O1A 2.879(5) 2_655
Rb1 O1A 2.879(5) 3_665
Rb1 O1A 2.879(5) 9
Rb1 O1A 2.879(5) 7_665
Rb1 O1B 2.897(11) 8_655
Rb1 O1B 2.897(11) 2_655
Rb1 O1B 2.897(11) 9
Rb1 O1B 2.897(11) 3_665
Rb1 O1B 2.897(11) 7_665
