#------------------------------------------------------------------------------
#$Date: 2017-04-05 11:46:30 +0200 (Wed 05 de Apr de 2017) $
#$Revision: 195077 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/24/7042459.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_7042459
loop_
_publ_author_name
'Qiu, Chaoqun'
'He, Zhangzhen'
'Cui, Meiyan'
'Tang, Yingying'
'Chen, Sihuai'
_publ_section_title
;
 Synthesis, structure, and magnetic properties of new layered phosphate
 halides Sr2Cu5(PO4)4X2·8H2O (X = Cl, Br) with a crown-like
 building unit.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4461
_journal_page_last               4466
_journal_paper_doi               10.1039/c7dt00046d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'Br2 Cu5 O16 P4, 12(H O0.50), 2(Sr)'
_chemical_formula_sum            'Br2 Cu5 H16 O24 P4 Sr2'
_chemical_formula_weight         1176.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m'
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-02-15 deposited with the CCDC.
2017-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6799(6)
_cell_length_b                   9.6799(6)
_cell_length_c                   12.5073(9)
_cell_measurement_reflns_used    3423
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4740
_cell_measurement_theta_min      2.6608
_cell_volume                     1171.94(13)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8854
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         2.661
_exptl_absorpt_coefficient_mu    12.753
_exptl_absorpt_correction_T_max  0.529
_exptl_absorpt_correction_T_min  0.031
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    3.335
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         811
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                728
_reflns_number_total             815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00046d2.cif
_cod_data_source_block           x
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7042458--7042459.cif.
;
_cod_original_cell_volume        1171.94(17)
_cod_database_code               7042459
_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.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-x, y+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'x, -y-1/2, z'
'y, x, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.51950(4) 0.7500 0.05522(4) 0.01523(14) Uani 1 2 d S T P
Cu2 Cu 0.2500 0.2500 0.23751(7) 0.0093(2) Uani 1 8 d S T P
Br1 Br 0.7500 0.7500 0.19468(6) 0.01468(18) Uani 1 8 d S T P
Br2 Br 0.2500 0.2500 0.47450(7) 0.0261(2) Uani 1 8 d S T P
P1 P 0.45520(7) 0.45520(7) 0.13723(8) 0.0231(3) Uani 1 2 d S T P
O1 O 0.39292(18) 0.39292(18) 0.0328(2) 0.0141(5) Uani 1 2 d S T P
O2 O 0.4231(2) 0.6105(2) 0.13754(17) 0.0259(5) Uani 1 1 d . . .
O3 O 0.4168(3) 0.3622(3) 0.2343(3) 0.0105(8) Uani 0.5 1 d . . P
Sr1 Sr 0.2500 0.7500 0.26116(4) 0.01612(14) Uani 1 4 d DS T P
O4A O 0.4604(5) 0.6474(5) 0.3786(4) 0.0326(10) Uani 0.5 1 d D . P
H4A H 0.480(4) 0.5654(16) 0.372(4) 0.049 Uiso 0.5 1 d D U P
H4B H 0.525(3) 0.699(2) 0.394(5) 0.049 Uiso 0.5 1 d D U P
O4B O 0.1463(5) 0.5723(4) 0.3932(4) 0.0368(11) Uani 0.5 1 d D . P
H4C H 0.145(7) 0.585(3) 0.4591(10) 0.055 Uiso 0.5 1 d D U P
H4D H 0.145(7) 0.4882(14) 0.379(3) 0.055 Uiso 0.5 1 d D U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 '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'
Sr Sr -1.5307 3.2498 '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
O2 Cu1 O2 88.34(13) . 15_575
O2 Cu1 O1 90.87(10) . 9_665
O2 Cu1 O1 176.64(10) 15_575 9_665
O2 Cu1 O1 176.64(10) . 12_665
O2 Cu1 O1 90.87(10) 15_575 12_665
O1 Cu1 O1 89.74(15) 9_665 12_665
O2 Cu1 Br1 93.00(7) . .
O2 Cu1 Br1 93.00(7) 15_575 .
O1 Cu1 Br1 90.30(7) 9_665 .
O1 Cu1 Br1 90.30(7) 12_665 .
O2 Cu1 Sr1 44.26(6) . .
O2 Cu1 Sr1 44.26(6) 15_575 .
O1 Cu1 Sr1 134.61(7) 9_665 .
O1 Cu1 Sr1 134.61(7) 12_665 .
Br1 Cu1 Sr1 97.349(19) . .
O3 Cu2 O3 22.17(17) 16 .
O3 Cu2 O3 89.975(5) 16 13_655
O3 Cu2 O3 112.13(17) . 13_655
O3 Cu2 O3 67.81(17) 16 2
O3 Cu2 O3 89.975(5) . 2
O3 Cu2 O3 22.17(17) 13_655 2
O3 Cu2 O3 177.6(2) 16 14_665
O3 Cu2 O3 157.71(17) . 14_665
O3 Cu2 O3 89.975(5) 13_655 14_665
O3 Cu2 O3 112.13(17) 2 14_665
O3 Cu2 O3 157.71(17) 16 3
O3 Cu2 O3 177.6(2) . 3
O3 Cu2 O3 67.81(17) 13_655 3
O3 Cu2 O3 89.976(5) 2 3
O3 Cu2 O3 22.16(17) 14_665 3
O3 Cu2 O3 89.976(5) 16 15_565
O3 Cu2 O3 67.81(17) . 15_565
O3 Cu2 O3 177.6(2) 13_655 15_565
O3 Cu2 O3 157.71(17) 2 15_565
O3 Cu2 O3 89.975(4) 14_665 15_565
O3 Cu2 O3 112.13(17) 3 15_565
O3 Cu2 O3 112.13(17) 16 4
O3 Cu2 O3 89.975(5) . 4
O3 Cu2 O3 157.71(17) 13_655 4
O3 Cu2 O3 177.6(2) 2 4
O3 Cu2 O3 67.81(17) 14_665 4
O3 Cu2 O3 89.975(5) 3 4
O3 Cu2 O3 22.16(17) 15_565 4
O3 Cu2 Br2 91.19(10) 16 .
O3 Cu2 Br2 91.19(10) . .
O3 Cu2 Br2 91.19(10) 13_655 .
O3 Cu2 Br2 91.19(10) 2 .
O3 Cu2 Br2 91.19(10) 14_665 .
O3 Cu2 Br2 91.19(10) 3 .
O3 Cu2 Br2 91.19(10) 15_565 .
O3 Cu2 Br2 91.19(10) 4 .
Cu1 Br1 Cu1 67.709(16) . 2_655
Cu1 Br1 Cu1 67.709(16) . 4_565
Cu1 Br1 Cu1 103.97(3) 2_655 4_565
Cu1 Br1 Cu1 103.97(3) . 3_665
Cu1 Br1 Cu1 67.708(16) 2_655 3_665
Cu1 Br1 Cu1 67.708(16) 4_565 3_665
O2 P1 O2 113.38(16) 16 .
O2 P1 O3 96.58(13) 16 .
O2 P1 O3 121.09(15) . .
O2 P1 O3 121.08(15) 16 16
O2 P1 O3 96.58(13) . 16
O3 P1 O3 27.8(2) . 16
O2 P1 O1 107.60(10) 16 .
O2 P1 O1 107.60(10) . .
O3 P1 O1 109.70(16) . .
O3 P1 O1 109.70(16) 16 .
P1 O1 Cu1 125.16(7) . 10_565
P1 O1 Cu1 125.16(7) . 9_665
Cu1 O1 Cu1 107.14(13) 10_565 9_665
P1 O2 Cu1 125.69(13) . .
P1 O2 Sr1 128.95(11) . .
Cu1 O2 Sr1 105.05(9) . .
O3 O3 P1 76.09(10) 16 .
O3 O3 Cu2 78.92(8) 16 .
P1 O3 Cu2 122.48(19) . .
O4B Sr1 O4B 45.7(2) 3_565 15_575
O4B Sr1 O4B 83.3(2) 3_565 13_655
O4B Sr1 O4B 100.7(2) 15_575 13_655
O4B Sr1 O4B 100.7(2) 3_565 .
O4B Sr1 O4B 83.3(2) 15_575 .
O4B Sr1 O4B 45.7(2) 13_655 .
O4B Sr1 O2 117.76(13) 3_565 .
O4B Sr1 O2 163.07(12) 15_575 .
O4B Sr1 O2 77.77(12) 13_655 .
O4B Sr1 O2 106.20(11) . .
O4B Sr1 O2 163.07(12) 3_565 13_655
O4B Sr1 O2 117.76(13) 15_575 13_655
O4B Sr1 O2 106.20(11) 13_655 13_655
O4B Sr1 O2 77.77(12) . 13_655
O2 Sr1 O2 78.44(8) . 13_655
O4B Sr1 O2 77.77(12) 3_565 15_575
O4B Sr1 O2 106.20(11) 15_575 15_575
O4B Sr1 O2 117.76(13) 13_655 15_575
O4B Sr1 O2 163.07(12) . 15_575
O2 Sr1 O2 61.27(8) . 15_575
O2 Sr1 O2 108.60(10) 13_655 15_575
O4B Sr1 O2 106.20(11) 3_565 3_565
O4B Sr1 O2 77.77(12) 15_575 3_565
O4B Sr1 O2 163.07(12) 13_655 3_565
O4B Sr1 O2 117.76(13) . 3_565
O2 Sr1 O2 108.60(10) . 3_565
O2 Sr1 O2 61.27(8) 13_655 3_565
O2 Sr1 O2 78.44(8) 15_575 3_565
O4B Sr1 O4A 66.70(15) 3_565 .
O4B Sr1 O4A 100.95(15) 15_575 .
O4B Sr1 O4A 27.81(15) 13_655 .
O4B Sr1 O4A 72.60(17) . .
O2 Sr1 O4A 69.72(12) . .
O2 Sr1 O4A 127.37(11) 13_655 .
O2 Sr1 O4A 91.61(12) 15_575 .
O2 Sr1 O4A 169.04(11) 3_565 .
O4B Sr1 O4A 27.81(15) 3_565 15_575
O4B Sr1 O4A 72.60(17) 15_575 15_575
O4B Sr1 O4A 66.70(15) 13_655 15_575
O4B Sr1 O4A 100.95(15) . 15_575
O2 Sr1 O4A 91.61(12) . 15_575
O2 Sr1 O4A 169.04(11) 13_655 15_575
O2 Sr1 O4A 69.72(12) 15_575 15_575
O2 Sr1 O4A 127.37(11) 3_565 15_575
O4A Sr1 O4A 43.2(2) . 15_575
O4B Sr1 O4A 100.95(15) 3_565 13_655
O4B Sr1 O4A 66.70(15) 15_575 13_655
O4B Sr1 O4A 72.60(17) 13_655 13_655
O4B Sr1 O4A 27.81(15) . 13_655
O2 Sr1 O4A 127.37(11) . 13_655
O2 Sr1 O4A 69.72(12) 13_655 13_655
O2 Sr1 O4A 169.04(11) 15_575 13_655
O2 Sr1 O4A 91.61(12) 3_565 13_655
O4A Sr1 O4A 97.9(2) . 13_655
O4A Sr1 O4A 114.1(2) 15_575 13_655
O4B Sr1 O4A 72.60(17) 3_565 3_565
O4B Sr1 O4A 27.81(15) 15_575 3_565
O4B Sr1 O4A 100.95(15) 13_655 3_565
O4B Sr1 O4A 66.70(15) . 3_565
O2 Sr1 O4A 169.03(11) . 3_565
O2 Sr1 O4A 91.61(12) 13_655 3_565
O2 Sr1 O4A 127.37(11) 15_575 3_565
O2 Sr1 O4A 69.72(12) 3_565 3_565
O4A Sr1 O4A 114.1(2) . 3_565
O4A Sr1 O4A 97.9(2) 15_575 3_565
O4A Sr1 O4A 43.2(2) 13_655 3_565
O4B O4A Sr1 71.2(3) 13_655 .
O4B O4A H4A 70(3) 13_655 .
Sr1 O4A H4A 118.4(18) . .
O4B O4A H4B 158(5) 13_655 .
Sr1 O4A H4B 118.7(18) . .
H4A O4A H4B 115.4(18) . .
O4A O4B Sr1 81.0(3) 13_655 .
O4A O4B H4C 93(5) 13_655 .
Sr1 O4B H4C 122.3(19) . .
O4A O4B H4D 121(5) 13_655 .
Sr1 O4B H4D 121.1(19) . .
H4C O4B H4D 111.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.938(2) .
Cu1 O2 1.938(2) 15_575
Cu1 O1 1.9609(16) 9_665
Cu1 O1 1.9609(16) 12_665
Cu1 Br1 2.8321(7) .
Cu1 Sr1 3.6660(6) .
Cu2 O3 1.946(3) 16
Cu2 O3 1.946(3) .
Cu2 O3 1.946(3) 13_655
Cu2 O3 1.946(3) 2
Cu2 O3 1.946(3) 14_665
Cu2 O3 1.946(3) 3
Cu2 O3 1.946(3) 15_565
Cu2 O3 1.946(3) 4
Cu2 Br2 2.9641(13) .
Br1 Cu1 2.8321(7) 2_655
Br1 Cu1 2.8321(7) 4_565
Br1 Cu1 2.8321(7) 3_665
P1 O2 1.535(2) 16
P1 O2 1.535(2) .
P1 O3 1.556(3) .
P1 O3 1.556(3) 16
P1 O1 1.560(3) .
O1 Cu1 1.9609(16) 10_565
O1 Cu1 1.9609(16) 9_665
O2 Sr1 2.649(2) .
O3 O3 0.748(6) 16
Sr1 O4B 2.587(5) 3_565
Sr1 O4B 2.587(5) 15_575
Sr1 O4B 2.587(5) 13_655
Sr1 O4B 2.587(5) .
Sr1 O2 2.649(2) 13_655
Sr1 O2 2.649(2) 15_575
Sr1 O2 2.649(2) 3_565
Sr1 O4A 2.700(4) .
Sr1 O4A 2.700(4) 15_575
Sr1 O4A 2.700(4) 13_655
Sr1 O4A 2.700(4) 3_565
O4A O4B 1.275(7) 13_655
O4A H4A 0.821(10) .
O4A H4B 0.821(10) .
O4B O4A 1.275(7) 13_655
O4B H4C 0.835(10) .
O4B H4D 0.835(10) .
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
O4A H4A O3 0.821(10) 2.52(3) 3.024(6) 121(2) 16
O4A H4A O4A 0.821(10) 1.91(3) 2.561(9) 135(3) 16
O4A H4A O4B 0.821(10) 2.250(13) 3.048(7) 164(3) 4
O4A H4B Br2 0.821(10) 2.775(19) 3.496(5) 148(3) 9_666
O4B H4C O4A 0.835(10) 2.077(18) 2.871(7) 159(3) 10_566
O4B H4C O4B 0.835(10) 2.06(2) 2.858(10) 159(6) 6_456
O4B H4D Br2 0.835(10) 2.79(5) 3.432(5) 135(5) .
O4B H4D O3 0.835(10) 1.93(3) 2.494(6) 123(3) 2
O4B H4D O3 0.835(10) 2.26(4) 2.909(6) 135(5) 13_655
O4B H4D O4B 0.835(10) 2.48(6) 2.992(9) 121(5) 14_665
