#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:42:31 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233669 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/91/4349177.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_4349177
loop_
_publ_author_name
'Huang, Qian'
'Liu, Lijuan'
'Wang, Xiaoyang'
'Li, Rukang'
'Chen, Chuangtian'
_publ_section_title
;
 Beryllium-Free KBBF Family of Nonlinear-Optical Crystals:
 AZn₂BO₃X₂ (A = Na, K, Rb; X = Cl, Br).
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12496
_journal_page_last               12499
_journal_paper_doi               10.1021/acs.inorgchem.6b02044
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'B Cl2 O3 Rb Zn2'
_chemical_formula_weight         345.92
_space_group_crystal_system      trigonal
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.9645(14)
_cell_length_b                   4.9645(14)
_cell_length_c                   27.207(11)
_cell_measurement_temperature    296(2)
_cell_volume                     580.7(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1130
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.246
_exptl_absorpt_coefficient_mu    13.060
_exptl_crystal_density_diffrn    2.967
_exptl_crystal_F_000             480
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.217
_refine_ls_abs_structure_details
;
 Flack x determined using 61 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0832
_reflns_Friedel_coverage         0.463
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                218
_reflns_number_total             237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b02044_si_001.cif
_cod_data_source_block           rzboc2
_cod_original_cell_volume        580.7(4)
_cod_database_code               4349177
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Rb1 Rb 1.0000 1.0000 1.0000 0.0435(6) Uani 1 6 d S T P
Zn2 Zn 0.6667 0.3333 0.14027(4) 0.0144(5) Uani 1 3 d S T P
Cl3 Cl 0.6667 0.3333 0.05753(10) 0.0389(9) Uani 1 3 d S T P
O1 O 0.3333 0.9435(13) 0.1667 0.0173(14) Uani 1 2 d S T P
B1 B 0.3333 0.6667 0.1667 0.014(3) Uani 1 6 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'
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
Cl3 Rb1 Cl3 180.0 4_556 1_666
Cl3 Rb1 Cl3 98.94(6) 4_556 4_666
Cl3 Rb1 Cl3 81.06(6) 1_666 4_666
Cl3 Rb1 Cl3 81.06(6) 4_556 1_556
Cl3 Rb1 Cl3 98.94(6) 1_666 1_556
Cl3 Rb1 Cl3 180.0 4_666 1_556
Cl3 Rb1 Cl3 98.94(6) 4_556 4_656
Cl3 Rb1 Cl3 81.06(6) 1_666 4_656
Cl3 Rb1 Cl3 98.94(6) 4_666 4_656
Cl3 Rb1 Cl3 81.06(6) 1_556 4_656
Cl3 Rb1 Cl3 81.06(6) 4_556 1_566
Cl3 Rb1 Cl3 98.94(6) 1_666 1_566
Cl3 Rb1 Cl3 81.06(6) 4_666 1_566
Cl3 Rb1 Cl3 98.94(6) 1_556 1_566
Cl3 Rb1 Cl3 180.00(9) 4_656 1_566
Cl3 Rb1 Rb1 40.53(3) 4_556 1_445
Cl3 Rb1 Rb1 139.47(3) 1_666 1_445
Cl3 Rb1 Rb1 139.47(3) 4_666 1_445
Cl3 Rb1 Rb1 40.53(3) 1_556 1_445
Cl3 Rb1 Rb1 90.0 4_656 1_445
Cl3 Rb1 Rb1 90.0 1_566 1_445
Cl3 Rb1 Rb1 139.47(3) 4_556 1_665
Cl3 Rb1 Rb1 40.53(3) 1_666 1_665
Cl3 Rb1 Rb1 40.53(3) 4_666 1_665
Cl3 Rb1 Rb1 139.47(3) 1_556 1_665
Cl3 Rb1 Rb1 90.0 4_656 1_665
Cl3 Rb1 Rb1 90.0 1_566 1_665
Rb1 Rb1 Rb1 180.0 1_445 1_665
Cl3 Rb1 Rb1 40.53(3) 4_556 1_455
Cl3 Rb1 Rb1 139.47(3) 1_666 1_455
Cl3 Rb1 Rb1 90.0 4_666 1_455
Cl3 Rb1 Rb1 90.0 1_556 1_455
Cl3 Rb1 Rb1 139.47(3) 4_656 1_455
Cl3 Rb1 Rb1 40.53(3) 1_566 1_455
Rb1 Rb1 Rb1 60.0 1_445 1_455
Rb1 Rb1 Rb1 120.0 1_665 1_455
Cl3 Rb1 Rb1 90.0 4_556 1_545
Cl3 Rb1 Rb1 90.0 1_666 1_545
Cl3 Rb1 Rb1 139.47(3) 4_666 1_545
Cl3 Rb1 Rb1 40.53(3) 1_556 1_545
Cl3 Rb1 Rb1 40.53(3) 4_656 1_545
Cl3 Rb1 Rb1 139.47(3) 1_566 1_545
Rb1 Rb1 Rb1 60.0 1_445 1_545
Rb1 Rb1 Rb1 120.0 1_665 1_545
Rb1 Rb1 Rb1 120.0 1_455 1_545
Cl3 Rb1 Rb1 139.47(3) 4_556 1_655
Cl3 Rb1 Rb1 40.53(3) 1_666 1_655
Cl3 Rb1 Rb1 90.0 4_666 1_655
Cl3 Rb1 Rb1 90.0 1_556 1_655
Cl3 Rb1 Rb1 40.53(3) 4_656 1_655
Cl3 Rb1 Rb1 139.47(3) 1_566 1_655
Rb1 Rb1 Rb1 120.0 1_445 1_655
Rb1 Rb1 Rb1 60.0 1_665 1_655
Rb1 Rb1 Rb1 180.0 1_455 1_655
Rb1 Rb1 Rb1 60.0 1_545 1_655
Cl3 Rb1 Rb1 90.0 4_556 1_565
Cl3 Rb1 Rb1 90.0 1_666 1_565
Cl3 Rb1 Rb1 40.53(3) 4_666 1_565
Cl3 Rb1 Rb1 139.47(3) 1_556 1_565
Cl3 Rb1 Rb1 139.47(3) 4_656 1_565
Cl3 Rb1 Rb1 40.53(3) 1_566 1_565
Rb1 Rb1 Rb1 120.0 1_445 1_565
Rb1 Rb1 Rb1 60.0 1_665 1_565
Rb1 Rb1 Rb1 60.0 1_455 1_565
Rb1 Rb1 Rb1 180.0 1_545 1_565
Rb1 Rb1 Rb1 120.0 1_655 1_565
O1 Zn2 O1 107.23(6) 3_565 1_545
O1 Zn2 O1 107.23(6) 3_565 2_765
O1 Zn2 O1 107.23(6) 1_545 2_765
O1 Zn2 Cl3 111.63(5) 3_565 .
O1 Zn2 Cl3 111.63(5) 1_545 .
O1 Zn2 Cl3 111.63(5) 2_765 .
Zn2 Cl3 Rb1 118.64(5) . 1_544
Zn2 Cl3 Rb1 118.64(5) . 1_444
Rb1 Cl3 Rb1 98.94(6) 1_544 1_444
Zn2 Cl3 Rb1 118.64(5) . 1_554
Rb1 Cl3 Rb1 98.94(6) 1_544 1_554
Rb1 Cl3 Rb1 98.94(6) 1_444 1_554
B1 O1 Zn2 124.65(16) . 1_565
B1 O1 Zn2 124.65(16) . 10_455
Zn2 O1 Zn2 110.7(3) 1_565 10_455
O1 B1 O1 120.001(2) . 2_665
O1 B1 O1 120.000(6) . 3_565
O1 B1 O1 119.999(2) 2_665 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rb1 Cl3 3.2658(16) 4_556
Rb1 Cl3 3.2657(16) 1_666
Rb1 Cl3 3.2658(16) 4_666
Rb1 Cl3 3.2657(16) 1_556
Rb1 Cl3 3.2658(16) 4_656
Rb1 Cl3 3.2658(16) 1_566
Rb1 Rb1 4.9645(14) 1_445
Rb1 Rb1 4.9645(14) 1_665
Rb1 Rb1 4.9645(14) 1_455
Rb1 Rb1 4.9645(14) 1_545
Rb1 Rb1 4.9645(14) 1_655
Rb1 Rb1 4.9645(14) 1_565
Zn2 O1 1.949(4) 3_565
Zn2 O1 1.949(4) 1_545
Zn2 O1 1.949(4) 2_765
Zn2 Cl3 2.251(3) .
Cl3 Rb1 3.2658(16) 1_544
Cl3 Rb1 3.2658(16) 1_444
Cl3 Rb1 3.2658(16) 1_554
O1 B1 1.374(7) .
O1 Zn2 1.949(4) 1_565
O1 Zn2 1.949(4) 10_455
B1 O1 1.374(7) 2_665
B1 O1 1.374(7) 3_565
