#------------------------------------------------------------------------------
#$Date: 2019-11-22 21:29:21 +0100 (vie 22 de nov de 2019) $
#$Revision: 231433 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/32/4003212.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_4003212
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 K O3 Zn'
_chemical_formula_weight         183.48
_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                   5.0182(6)
_cell_length_b                   5.0182(6)
_cell_length_c                   8.355(2)
_cell_measurement_reflns_used    204
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.2381
_cell_measurement_theta_min      4.6901
_cell_volume                     182.21(5)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0162
_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       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1185
_diffrn_reflns_theta_full        27.24
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         4.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    7.761
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7137
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             176
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       0.061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0107
_refine_ls_R_factor_gt           0.0106
_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)+(0.0060P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0233
_refine_ls_wR_factor_ref         0.0234
_reflns_number_gt                153
_reflns_number_total             156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b03890_si_003.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               4003212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+y, -x, -z+1/2'
'-y, x-y, z'
'x, y, -z+1/2'
'-x+y, -x, z'
'-y, x-y, -z+1/2'
'-y, -x, -z'
'-x+y, y, z+1/2'
'x, x-y, -z'
'-y, -x, z+1/2'
'-x+y, y, -z'
'x, x-y, z+1/2'
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
Zn1 Zn 0.0000 0.0000 0.2500 0.01151(17) Uani 1 6 d S
F1 F 0.0000 0.0000 0.0000 0.0226(5) Uani 1 6 d S
O1 O 0.4249(4) 0.3606(4) 0.2500 0.0175(4) Uani 1 2 d S
C1 C 0.6667 0.3333 0.2500 0.0074(8) Uani 1 6 d S
K1 K 0.3333 0.6667 0.0000 0.0159(2) 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'
K K 0.2009 0.2494 '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
O1 Zn1 O1 120.0 . 3
O1 Zn1 O1 120.0 . 2
O1 Zn1 O1 120.0 3 2
O1 Zn1 F1 90.0 . .
O1 Zn1 F1 90.0 3 .
O1 Zn1 F1 90.0 2 .
O1 Zn1 F1 90.0 . 2
O1 Zn1 F1 90.0 3 2
O1 Zn1 F1 90.0 2 2
F1 Zn1 F1 180.0 . 2
O1 Zn1 K1 50.32(3) . 2_565
O1 Zn1 K1 83.45(4) 3 2_565
O1 Zn1 K1 138.81(2) 2 2_565
F1 Zn1 K1 125.789(7) . 2_565
F1 Zn1 K1 54.211(7) 2 2_565
O1 Zn1 K1 138.81(2) . 1_445
O1 Zn1 K1 50.32(3) 3 1_445
O1 Zn1 K1 83.45(4) 2 1_445
F1 Zn1 K1 54.211(7) . 1_445
F1 Zn1 K1 125.789(7) 2 1_445
K1 Zn1 K1 132.144(5) 2_565 1_445
O1 Zn1 K1 83.45(4) . 1_545
O1 Zn1 K1 138.81(2) 3 1_545
O1 Zn1 K1 50.32(3) 2 1_545
F1 Zn1 K1 54.211(7) . 1_545
F1 Zn1 K1 125.789(7) 2 1_545
K1 Zn1 K1 132.144(5) 2_565 1_545
K1 Zn1 K1 89.255(10) 1_445 1_545
O1 Zn1 K1 138.81(2) . 2_455
O1 Zn1 K1 50.32(3) 3 2_455
O1 Zn1 K1 83.45(4) 2 2_455
F1 Zn1 K1 125.789(7) . 2_455
F1 Zn1 K1 54.211(7) 2 2_455
K1 Zn1 K1 89.255(10) 2_565 2_455
K1 Zn1 K1 71.579(15) 1_445 2_455
K1 Zn1 K1 132.144(5) 1_545 2_455
O1 Zn1 K1 83.45(4) . 2
O1 Zn1 K1 138.81(2) 3 2
O1 Zn1 K1 50.32(3) 2 2
F1 Zn1 K1 125.789(7) . 2
F1 Zn1 K1 54.211(7) 2 2
K1 Zn1 K1 89.255(10) 2_565 2
K1 Zn1 K1 132.144(5) 1_445 2
K1 Zn1 K1 71.579(15) 1_545 2
K1 Zn1 K1 89.255(10) 2_455 2
O1 Zn1 K1 50.32(3) . .
O1 Zn1 K1 83.45(4) 3 .
O1 Zn1 K1 138.81(2) 2 .
F1 Zn1 K1 54.211(7) . .
F1 Zn1 K1 125.789(7) 2 .
K1 Zn1 K1 71.579(15) 2_565 .
K1 Zn1 K1 89.255(10) 1_445 .
K1 Zn1 K1 89.255(10) 1_545 .
K1 Zn1 K1 132.144(5) 2_455 .
K1 Zn1 K1 132.144(5) 2 .
Zn1 F1 Zn1 180.0 7 .
Zn1 F1 K1 90.0 7 1_545
Zn1 F1 K1 90.0 . 1_545
Zn1 F1 K1 90.0 7 .
Zn1 F1 K1 90.0 . .
K1 F1 K1 120.0 1_545 .
Zn1 F1 K1 90.0 7 1_445
Zn1 F1 K1 90.0 . 1_445
K1 F1 K1 120.0 1_545 1_445
K1 F1 K1 120.0 . 1_445
C1 O1 Zn1 122.81(11) . .
C1 O1 K1 119.11(6) . 2_565
Zn1 O1 K1 96.02(5) . 2_565
C1 O1 K1 119.11(6) . .
Zn1 O1 K1 96.02(5) . .
K1 O1 K1 98.17(5) 2_565 .
O1 C1 O1 120.0 3_655 2_665
O1 C1 O1 120.000(1) 3_655 .
O1 C1 O1 120.0 2_665 .
O1 K1 O1 163.44(7) 8_554 3_665
O1 K1 O1 102.59(5) 8_554 2_565
O1 K1 O1 69.11(4) 3_665 2_565
O1 K1 O1 69.11(4) 8_554 9_565
O1 K1 O1 102.59(5) 3_665 9_565
O1 K1 O1 122.46(6) 2_565 9_565
O1 K1 O1 122.46(6) 8_554 .
O1 K1 O1 69.11(4) 3_665 .
O1 K1 O1 69.11(4) 2_565 .
O1 K1 O1 163.44(7) 9_565 .
O1 K1 O1 69.11(4) 8_554 7_665
O1 K1 O1 122.46(6) 3_665 7_665
O1 K1 O1 163.44(7) 2_565 7_665
O1 K1 O1 69.11(4) 9_565 7_665
O1 K1 O1 102.59(5) . 7_665
O1 K1 F1 81.72(3) 8_554 1_565
O1 K1 F1 81.72(3) 3_665 1_565
O1 K1 F1 61.23(3) 2_565 1_565
O1 K1 F1 61.23(3) 9_565 1_565
O1 K1 F1 128.71(3) . 1_565
O1 K1 F1 128.71(3) 7_665 1_565
O1 K1 F1 61.23(3) 8_554 .
O1 K1 F1 128.71(3) 3_665 .
O1 K1 F1 81.72(3) 2_565 .
O1 K1 F1 128.71(3) 9_565 .
O1 K1 F1 61.23(3) . .
O1 K1 F1 81.72(3) 7_665 .
F1 K1 F1 120.0 1_565 .
O1 K1 F1 128.71(3) 8_554 1_665
O1 K1 F1 61.23(3) 3_665 1_665
O1 K1 F1 128.71(3) 2_565 1_665
O1 K1 F1 81.72(3) 9_565 1_665
O1 K1 F1 81.72(3) . 1_665
O1 K1 F1 61.23(3) 7_665 1_665
F1 K1 F1 120.0 1_565 1_665
F1 K1 F1 120.0 . 1_665
O1 K1 Zn1 33.66(3) 8_554 7
O1 K1 Zn1 161.65(3) 3_665 7
O1 K1 Zn1 108.97(3) 2_565 7
O1 K1 Zn1 93.74(3) 9_565 7
O1 K1 Zn1 92.95(3) . 7
O1 K1 Zn1 56.03(3) 7_665 7
F1 K1 Zn1 113.928(2) 1_565 7
F1 K1 Zn1 35.789(7) . 7
F1 K1 Zn1 113.928(2) 1_665 7
O1 K1 Zn1 161.65(3) 8_554 1_665
O1 K1 Zn1 33.66(3) 3_665 1_665
O1 K1 Zn1 93.74(3) 2_565 1_665
O1 K1 Zn1 108.97(3) 9_565 1_665
O1 K1 Zn1 56.03(4) . 1_665
O1 K1 Zn1 92.95(3) 7_665 1_665
F1 K1 Zn1 113.928(2) 1_565 1_665
F1 K1 Zn1 113.928(2) . 1_665
F1 K1 Zn1 35.789(7) 1_665 1_665
Zn1 K1 Zn1 132.144(5) 7 1_665
O1 K1 Zn1 108.97(3) 8_554 1_565
O1 K1 Zn1 56.03(3) 3_665 1_565
O1 K1 Zn1 33.66(3) 2_565 1_565
O1 K1 Zn1 92.95(3) 9_565 1_565
O1 K1 Zn1 93.74(3) . 1_565
O1 K1 Zn1 161.65(3) 7_665 1_565
F1 K1 Zn1 35.789(7) 1_565 1_565
F1 K1 Zn1 113.928(2) . 1_565
F1 K1 Zn1 113.928(2) 1_665 1_565
Zn1 K1 Zn1 132.144(5) 7 1_565
Zn1 K1 Zn1 89.255(10) 1_665 1_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9906(17) .
Zn1 O1 1.9906(17) 3
Zn1 O1 1.9906(17) 2
Zn1 F1 2.0887(5) .
Zn1 F1 2.0887(5) 2
Zn1 K1 3.5717(4) 2_565
Zn1 K1 3.5717(4) 1_445
Zn1 K1 3.5717(4) 1_545
Zn1 K1 3.5717(4) 2_455
Zn1 K1 3.5717(4) 2
Zn1 K1 3.5717(4) .
F1 Zn1 2.0887(5) 7
F1 K1 2.8973(4) 1_545
F1 K1 2.8973(4) .
F1 K1 2.8973(3) 1_445
O1 C1 1.2868(16) .
O1 K1 2.7640(11) 2_565
O1 K1 2.7640(11) .
C1 O1 1.2868(16) 3_655
C1 O1 1.2868(16) 2_665
K1 O1 2.7640(11) 8_554
K1 O1 2.7640(11) 3_665
K1 O1 2.7640(11) 2_565
K1 O1 2.7640(11) 9_565
K1 O1 2.7640(11) 7_665
K1 F1 2.8973(4) 1_565
K1 F1 2.8973(4) 1_665
K1 Zn1 3.5717(4) 7
K1 Zn1 3.5717(4) 1_665
K1 Zn1 3.5717(4) 1_565
