#------------------------------------------------------------------------------
#$Date: 2019-11-13 10:49:41 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/50/7235037.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_7235037
loop_
_publ_author_name
'Yuqiao Zhou'
'Liling Cao'
'Chensheng Lin'
'Min Luo'
'Tao Yan'
'Ning Ye'
'Wendan Cheng'
_publ_section_title
;
 AMgPO4.6H2O (A = Rb, Cs): strong SHG responses originated from orderly
 PO4 groups
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9219
_journal_page_last               9226
_journal_paper_doi               10.1039/C6TC03295H
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'Cs H12 Mg O10 P'
_chemical_formula_weight         360.29
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   6.9099(3)
_cell_length_b                   6.9099(3)
_cell_length_c                   11.9332(11)
_cell_measurement_reflns_used    458
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4701
_cell_measurement_theta_min      2.3025
_cell_volume                     493.44(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 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method
; 
Mercury70 (2x2 bin mode) 
;
_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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2767
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_exptl_absorpt_coefficient_mu    4.008
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8418
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.0500
_exptl_crystal_size_min          0.0200
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.041
_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       0.0089(11)
_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_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         434
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0154
_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)+(0.0140P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0316
_refine_ls_wR_factor_ref         0.0319
_reflns_number_gt                419
_reflns_number_total             434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-9219.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 built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P63mc
_cod_database_code               7235037
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'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.3333 0.6667 0.26429(4) 0.04375(18) Uani 1 6 d S . .
Mg1 Mg 0.6667 0.3333 0.38856(16) 0.0186(4) Uani 1 6 d S . .
O3 O 0.5231(2) 0.0462(4) 0.4882(2) 0.0368(6) Uani 1 2 d SD . .
H3 H 0.595(6) -0.010(7) 0.512(4) 0.055 Uiso 1 1 d D . .
O4 O 0.81266(19) 0.6253(4) 0.29664(18) 0.0353(7) Uani 1 2 d SD . .
H4A H 0.8714(19) 0.743(4) 0.334(3) 0.053 Uiso 1 2 d SD . .
H4B H 0.822(3) 0.644(6) 0.2286(9) 0.053 Uiso 1 2 d SD . .
P1 P 0.0000 0.0000 0.54456(10) 0.0160(3) Uani 1 6 d S . .
O1 O 0.12147(16) 0.2429(3) 0.5860(2) 0.0232(4) Uani 1 2 d S . .
O2 O 0.0000 0.0000 0.4151(3) 0.0239(10) 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
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
O4 Cs1 O4 51.46(7) 2_665 3_675
O4 Cs1 O4 67.72(7) 2_665 1_455
O4 Cs1 O4 118.790(13) 3_675 1_455
O4 Cs1 O4 118.790(14) 2_665 3_565
O4 Cs1 O4 164.88(7) 3_675 3_565
O4 Cs1 O4 51.46(7) 1_455 3_565
O4 Cs1 O4 118.790(14) 2_665 .
O4 Cs1 O4 67.72(7) 3_675 .
O4 Cs1 O4 164.88(7) 1_455 .
O4 Cs1 O4 118.790(13) 3_565 .
O4 Cs1 O4 164.88(7) 2_665 2_655
O4 Cs1 O4 118.790(14) 3_675 2_655
O4 Cs1 O4 118.790(14) 1_455 2_655
O4 Cs1 O4 67.72(7) 3_565 2_655
O4 Cs1 O4 51.46(7) . 2_655
O4 Cs1 O3 48.45(5) 2_665 1_565
O4 Cs1 O3 48.45(5) 3_675 1_565
O4 Cs1 O3 87.80(4) 1_455 1_565
O4 Cs1 O3 116.65(5) 3_565 1_565
O4 Cs1 O3 87.80(4) . 1_565
O4 Cs1 O3 116.65(5) 2_655 1_565
O4 Cs1 O3 87.80(4) 2_665 2
O4 Cs1 O3 116.65(5) 3_675 2
O4 Cs1 O3 48.45(5) 1_455 2
O4 Cs1 O3 48.45(5) 3_565 2
O4 Cs1 O3 116.65(5) . 2
O4 Cs1 O3 87.80(4) 2_655 2
O3 Cs1 O3 68.22(6) 1_565 2
O4 Cs1 O3 116.65(5) 2_665 3_665
O4 Cs1 O3 87.80(4) 3_675 3_665
O4 Cs1 O3 116.65(5) 1_455 3_665
O4 Cs1 O3 87.80(4) 3_565 3_665
O4 Cs1 O3 48.45(5) . 3_665
O4 Cs1 O3 48.45(5) 2_655 3_665
O3 Cs1 O3 68.22(6) 1_565 3_665
O3 Cs1 O3 68.22(6) 2 3_665
O4 Cs1 O3 97.53(3) 2_665 5_564
O4 Cs1 O3 118.61(4) 3_675 5_564
O4 Cs1 O3 71.62(5) 1_455 5_564
O4 Cs1 O3 71.62(5) 3_565 5_564
O4 Cs1 O3 118.61(4) . 5_564
O4 Cs1 O3 97.53(3) 2_655 5_564
O3 Cs1 O3 145.63(2) 1_565 5_564
O3 Cs1 O3 112.093(12) 2 5_564
O3 Cs1 O3 145.63(2) 3_665 5_564
O4 Cs1 O3 71.62(5) 2_665 4_664
O4 Cs1 O3 71.62(5) 3_675 4_664
O4 Cs1 O3 97.53(3) 1_455 4_664
O4 Cs1 O3 118.61(4) 3_565 4_664
O4 Cs1 O3 97.53(3) . 4_664
O4 Cs1 O3 118.61(4) 2_655 4_664
O3 Cs1 O3 112.093(12) 1_565 4_664
O3 Cs1 O3 145.63(2) 2 4_664
O3 Cs1 O3 145.63(2) 3_665 4_664
O3 Cs1 O3 47.23(6) 5_564 4_664
O4 Cs1 O3 118.61(4) 2_665 6_554
O4 Cs1 O3 97.53(3) 3_675 6_554
O4 Cs1 O3 118.61(4) 1_455 6_554
O4 Cs1 O3 97.53(3) 3_565 6_554
O4 Cs1 O3 71.62(5) . 6_554
O4 Cs1 O3 71.62(5) 2_655 6_554
O3 Cs1 O3 145.63(2) 1_565 6_554
O3 Cs1 O3 145.63(2) 2 6_554
O3 Cs1 O3 112.093(12) 3_665 6_554
O3 Cs1 O3 47.23(6) 5_564 6_554
O3 Cs1 O3 47.23(6) 4_664 6_554
O4 Mg1 O4 94.35(11) 3_665 2_655
O4 Mg1 O4 94.35(11) 3_665 .
O4 Mg1 O4 94.35(11) 2_655 .
O4 Mg1 O3 87.39(7) 3_665 2_655
O4 Mg1 O3 177.43(14) 2_655 2_655
O4 Mg1 O3 87.39(7) . 2_655
O4 Mg1 O3 87.39(7) 3_665 .
O4 Mg1 O3 87.39(7) 2_655 .
O4 Mg1 O3 177.43(14) . .
O3 Mg1 O3 90.81(14) 2_655 .
O4 Mg1 O3 177.43(14) 3_665 3_665
O4 Mg1 O3 87.39(7) 2_655 3_665
O4 Mg1 O3 87.39(7) . 3_665
O3 Mg1 O3 90.81(14) 2_655 3_665
O3 Mg1 O3 90.81(14) . 3_665
O4 Mg1 Cs1 54.395(14) 3_665 1_545
O4 Mg1 Cs1 54.395(14) 2_655 1_545
O4 Mg1 Cs1 127.49(10) . 1_545
O3 Mg1 Cs1 125.708(11) 2_655 1_545
O3 Mg1 Cs1 55.08(9) . 1_545
O3 Mg1 Cs1 125.708(11) 3_665 1_545
O4 Mg1 Cs1 54.395(14) 3_665 1_655
O4 Mg1 Cs1 127.49(10) 2_655 1_655
O4 Mg1 Cs1 54.395(14) . 1_655
O3 Mg1 Cs1 55.08(9) 2_655 1_655
O3 Mg1 Cs1 125.708(11) . 1_655
O3 Mg1 Cs1 125.708(11) 3_665 1_655
Cs1 Mg1 Cs1 108.54(3) 1_545 1_655
O4 Mg1 Cs1 127.49(10) 3_665 .
O4 Mg1 Cs1 54.395(14) 2_655 .
O4 Mg1 Cs1 54.395(14) . .
O3 Mg1 Cs1 125.708(11) 2_655 .
O3 Mg1 Cs1 125.708(11) . .
O3 Mg1 Cs1 55.08(9) 3_665 .
Cs1 Mg1 Cs1 108.54(3) 1_545 .
Cs1 Mg1 Cs1 108.54(3) 1_655 .
O4 Mg1 Cs1 122.12(8) 3_665 4_665
O4 Mg1 Cs1 122.12(8) 2_655 4_665
O4 Mg1 Cs1 122.12(8) . 4_665
O3 Mg1 Cs1 55.31(10) 2_655 4_665
O3 Mg1 Cs1 55.31(10) . 4_665
O3 Mg1 Cs1 55.31(10) 3_665 4_665
Cs1 Mg1 Cs1 110.39(2) 1_545 4_665
Cs1 Mg1 Cs1 110.39(2) 1_655 4_665
Cs1 Mg1 Cs1 110.39(2) . 4_665
Mg1 O3 Cs1 95.67(11) . 1_545
Mg1 O3 Cs1 97.14(11) . 4_665
Cs1 O3 Cs1 167.19(7) 1_545 4_665
Mg1 O3 H3 122(3) . .
Cs1 O3 H3 90(4) 1_545 .
Cs1 O3 H3 83(4) 4_665 .
Mg1 O4 Cs1 96.84(4) . 1_655
Mg1 O4 Cs1 96.84(4) . .
Cs1 O4 Cs1 164.88(7) 1_655 .
Mg1 O4 H4A 116(3) . .
Cs1 O4 H4A 89.9(3) 1_655 .
Cs1 O4 H4A 89.9(3) . .
Mg1 O4 H4B 130(3) . .
Cs1 O4 H4B 83.14(14) 1_655 .
Cs1 O4 H4B 83.14(15) . .
H4A O4 H4B 114.2(19) . .
O1 P1 O1 110.14(10) . 2
O1 P1 O1 110.14(10) . 3
O1 P1 O1 110.14(10) 2 3
O1 P1 O2 108.80(10) . .
O1 P1 O2 108.80(10) 2 .
O1 P1 O2 108.80(10) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O4 3.4852(3) 2_665
Cs1 O4 3.4852(3) 3_675
Cs1 O4 3.4852(3) 1_455
Cs1 O4 3.4852(3) 3_565
Cs1 O4 3.4852(3) .
Cs1 O4 3.4852(3) 2_655
Cs1 O3 3.507(3) 1_565
Cs1 O3 3.507(3) 2
Cs1 O3 3.507(3) 3_665
Cs1 O3 3.716(3) 5_564
Cs1 O3 3.716(3) 4_664
Cs1 O3 3.716(3) 6_554
Mg1 O4 2.063(2) 3_665
Mg1 O4 2.063(2) 2_655
Mg1 O4 2.063(2) .
Mg1 O3 2.090(3) 2_655
Mg1 O3 2.090(3) .
Mg1 O3 2.090(3) 3_665
Mg1 Cs1 4.2561(7) 1_545
Mg1 Cs1 4.2561(7) 1_655
Mg1 Cs1 4.484(2) 4_665
O3 Cs1 3.507(3) 1_545
O3 Cs1 3.716(3) 4_665
O3 H3 0.817(10) .
O4 Cs1 3.4852(3) 1_655
O4 H4A 0.830(10) .
O4 H4B 0.819(10) .
P1 O1 1.536(2) .
P1 O1 1.536(2) 2
P1 O1 1.536(2) 3
P1 O2 1.545(4) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3 O1 0.817(10) 1.870(12) 2.6814(19) 172(5) 2_655
O4 H4A O2 0.830(10) 1.821(10) 2.651(3) 180(3) 1_665
O4 H4B O1 0.819(10) 1.831(15) 2.634(3) 166(4) 4_664
