#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:46:30 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/24/7042458.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_7042458
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_absolute_configuration s
_chemical_formula_moiety         ' Cl2 Cu5 O16 P4, 8(O), 2(Sr)'
_chemical_formula_sum            'Cl2 Cu5 O24 P4 Sr2'
_chemical_formula_weight         1071.77
_space_group_crystal_system      tetragonal
_space_group_IT_number           90
_space_group_name_Hall           'P 4ab 2ab'
_space_group_name_H-M_alt        'P 4 21 2'
_symmetry_space_group_name_Hall  'P 4ab 2ab'
_symmetry_space_group_name_H-M   'P 4 21 2'
_audit_creation_method           SHELXL-2014/7
_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                   9.632(4)
_cell_length_b                   9.632(4)
_cell_length_c                   12.464(5)
_cell_measurement_reflns_used    3210
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3968
_cell_measurement_theta_min      2.1145
_cell_volume                     1156.4(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0529
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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            9098
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.397
_diffrn_reflns_theta_min         2.672
_exptl_absorpt_coefficient_mu    9.698
_exptl_absorpt_correction_T_max  0.379
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    3.078
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.278(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0267
_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)+(0.0307P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0594
_refine_ls_wR_factor_ref         0.0608
_reflns_Friedel_coverage         0.612
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1244
_reflns_number_total             1339
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00046d2.cif
_cod_data_source_block           1
_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        1156.4(11)
_cod_database_code               7042458
_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.
;
_shelx_estimated_absorpt_t_min   0.325
_shelx_estimated_absorpt_t_max   0.379
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z'
'-x, -y, z'
'y+1/2, -x+1/2, z'
'x+1/2, -y+1/2, -z'
'y, x, -z'
'-x+1/2, 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 0.76903(6) 0.48616(7) 1.05423(5) 0.01286(17) Uani 1 1 d . . .
Cu2 Cu 1.0000 0.5000 0.75939(10) 0.0121(3) Uani 1 4 d S T P
Cl1 Cl 1.0000 0.5000 1.1778(2) 0.0188(6) Uani 1 4 d S T P
Cl2 Cl 1.0000 0.5000 0.5334(3) 0.0384(8) Uani 1 4 d S T P
P1 P 0.77913(14) 0.69031(14) 0.86134(11) 0.0112(3) Uani 1 1 d . . .
O1 O 0.8475(4) 0.6342(4) 0.9656(3) 0.0116(7) Uani 1 1 d . . .
O2 O 0.6841(4) 0.3462(4) 1.1450(4) 0.0143(10) Uani 1 1 d . . .
O3 O 0.6628(4) 0.6228(4) 1.1325(4) 0.0165(10) Uani 1 1 d . . .
O4 O 0.8315(4) 0.6110(4) 0.7644(3) 0.0164(9) Uani 1 1 d . . .
O5 O 0.9113(8) 0.8176(6) 0.5993(4) 0.0619(18) Uani 1 1 d . . .
O6 O 0.5893(8) 0.7306(7) 0.6287(6) 0.093(3) Uani 1 1 d . . .
Sr1 Sr 1.0000 1.0000 0.73582(6) 0.0244(2) Uani 1 2 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
Cl Cl 0.1484 0.1585 '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'
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
O3 Cu1 O2 87.47(15) . .
O3 Cu1 O1 89.61(16) . .
O2 Cu1 O1 177.02(15) . .
O3 Cu1 O1 175.44(18) . 2_645
O2 Cu1 O1 93.16(16) . 2_645
O1 Cu1 O1 89.69(19) . 2_645
O3 Cu1 Cl1 96.56(14) . .
O2 Cu1 Cl1 92.80(14) . .
O1 Cu1 Cl1 88.16(11) . .
O1 Cu1 Cl1 87.92(11) 2_645 .
O3 Cu1 Sr1 40.91(12) . 5_467
O2 Cu1 Sr1 46.77(11) . 5_467
O1 Cu1 Sr1 130.28(10) . 5_467
O1 Cu1 Sr1 139.13(10) 2_645 5_467
Cl1 Cu1 Sr1 99.91(6) . 5_467
O4 Cu2 O4 89.941(9) . 4_565
O4 Cu2 O4 89.939(9) . 2_645
O4 Cu2 O4 176.3(2) 4_565 2_645
O4 Cu2 O4 176.3(2) . 3_765
O4 Cu2 O4 89.940(9) 4_565 3_765
O4 Cu2 O4 89.940(9) 2_645 3_765
O4 Cu2 Cl2 91.85(12) . .
O4 Cu2 Cl2 91.85(12) 4_565 .
O4 Cu2 Cl2 91.85(12) 2_645 .
O4 Cu2 Cl2 91.85(12) 3_765 .
Cu1 Cl1 Cu1 71.15(5) 2_645 3_765
Cu1 Cl1 Cu1 110.72(10) 2_645 4_565
Cu1 Cl1 Cu1 71.15(5) 3_765 4_565
Cu1 Cl1 Cu1 71.15(5) 2_645 .
Cu1 Cl1 Cu1 110.72(10) 3_765 .
Cu1 Cl1 Cu1 71.15(5) 4_565 .
O4 P1 O3 106.2(2) . 6_557
O4 P1 O2 111.9(2) . 7_657
O3 P1 O2 113.3(2) 6_557 7_657
O4 P1 O1 110.5(2) . .
O3 P1 O1 108.4(2) 6_557 .
O2 P1 O1 106.5(2) 7_657 .
O4 P1 Sr1 69.29(16) . 2_645
O3 P1 Sr1 36.99(17) 6_557 2_645
O2 P1 Sr1 129.94(17) 7_657 2_645
O1 P1 Sr1 120.10(16) . 2_645
P1 O1 Cu1 124.2(2) . .
P1 O1 Cu1 126.3(2) . 4_565
Cu1 O1 Cu1 106.86(16) . 4_565
P1 O2 Cu1 123.3(2) 7_647 .
P1 O2 Sr1 134.4(2) 7_647 5_467
Cu1 O2 Sr1 102.26(15) . 5_467
P1 O3 Cu1 127.1(3) 6_557 .
P1 O3 Sr1 121.9(2) 6_557 5_467
Cu1 O3 Sr1 109.47(16) . 5_467
P1 O4 Cu2 125.5(2) . .
O3 Sr1 O3 100.3(2) 5_567 7_657
O3 Sr1 O5 108.04(15) 5_567 .
O3 Sr1 O5 122.17(18) 7_657 .
O3 Sr1 O5 122.17(18) 5_567 3_775
O3 Sr1 O5 108.04(15) 7_657 3_775
O5 Sr1 O5 97.9(3) . 3_775
O3 Sr1 O6 163.2(2) 5_567 2_655
O3 Sr1 O6 70.72(16) 7_657 2_655
O5 Sr1 O6 67.9(2) . 2_655
O5 Sr1 O6 74.5(3) 3_775 2_655
O3 Sr1 O6 70.72(16) 5_567 4_565
O3 Sr1 O6 163.2(2) 7_657 4_565
O5 Sr1 O6 74.5(3) . 4_565
O5 Sr1 O6 67.9(2) 3_775 4_565
O6 Sr1 O6 121.4(3) 2_655 4_565
O3 Sr1 O2 60.47(11) 5_567 5_567
O3 Sr1 O2 78.44(12) 7_657 5_567
O5 Sr1 O2 159.04(18) . 5_567
O5 Sr1 O2 77.08(17) 3_775 5_567
O6 Sr1 O2 128.30(17) 2_655 5_567
O6 Sr1 O2 84.8(2) 4_565 5_567
O3 Sr1 O2 78.44(12) 5_567 7_657
O3 Sr1 O2 60.47(11) 7_657 7_657
O5 Sr1 O2 77.08(17) . 7_657
O5 Sr1 O2 159.04(18) 3_775 7_657
O6 Sr1 O2 84.8(2) 2_655 7_657
O6 Sr1 O2 128.30(17) 4_565 7_657
O2 Sr1 O2 114.53(18) 5_567 7_657
O3 Sr1 P1 112.18(11) 5_567 2_655
O3 Sr1 P1 21.09(9) 7_657 2_655
O5 Sr1 P1 128.47(15) . 2_655
O5 Sr1 P1 86.96(13) 3_775 2_655
O6 Sr1 P1 64.19(14) 2_655 2_655
O6 Sr1 P1 149.25(18) 4_565 2_655
O2 Sr1 P1 72.05(9) 5_567 2_655
O2 Sr1 P1 80.77(8) 7_657 2_655
O3 Sr1 P1 21.09(9) 5_567 4_565
O3 Sr1 P1 112.18(11) 7_657 4_565
O5 Sr1 P1 86.97(13) . 4_565
O5 Sr1 P1 128.47(15) 3_775 4_565
O6 Sr1 P1 149.25(18) 2_655 4_565
O6 Sr1 P1 64.19(14) 4_565 4_565
O2 Sr1 P1 80.77(8) 5_567 4_565
O2 Sr1 P1 72.05(9) 7_657 4_565
P1 Sr1 P1 128.65(6) 2_655 4_565
O3 Sr1 Cu1 29.62(9) 5_567 5_567
O3 Sr1 Cu1 87.64(11) 7_657 5_567
O5 Sr1 Cu1 136.29(13) . 5_567
O5 Sr1 Cu1 102.11(16) 3_775 5_567
O6 Sr1 Cu1 155.22(14) 2_655 5_567
O6 Sr1 Cu1 77.69(18) 4_565 5_567
O2 Sr1 Cu1 30.97(8) 5_567 5_567
O2 Sr1 Cu1 95.13(10) 7_657 5_567
P1 Sr1 Cu1 91.28(3) 2_655 5_567
P1 Sr1 Cu1 50.38(3) 4_565 5_567
O3 Sr1 Cu1 87.64(11) 5_567 7_657
O3 Sr1 Cu1 29.62(9) 7_657 7_657
O5 Sr1 Cu1 102.11(16) . 7_657
O5 Sr1 Cu1 136.29(13) 3_775 7_657
O6 Sr1 Cu1 77.69(18) 2_655 7_657
O6 Sr1 Cu1 155.22(14) 4_565 7_657
O2 Sr1 Cu1 95.13(10) 5_567 7_657
O2 Sr1 Cu1 30.97(8) 7_657 7_657
P1 Sr1 Cu1 50.38(3) 2_655 7_657
P1 Sr1 Cu1 91.28(3) 4_565 7_657
Cu1 Sr1 Cu1 89.51(4) 5_567 7_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.932(4) .
Cu1 O2 1.941(4) .
Cu1 O1 1.956(4) .
Cu1 O1 1.968(4) 2_645
Cu1 Cl1 2.7089(18) .
Cu1 Sr1 3.6852(13) 5_467
Cu2 O4 1.945(4) .
Cu2 O4 1.945(4) 4_565
Cu2 O4 1.945(4) 2_645
Cu2 O4 1.945(4) 3_765
Cu2 Cl2 2.817(4) .
Cl1 Cu1 2.7089(18) 2_645
Cl1 Cu1 2.7089(18) 3_765
Cl1 Cu1 2.7089(18) 4_565
P1 O4 1.515(4) .
P1 O3 1.531(4) 6_557
P1 O2 1.544(4) 7_657
P1 O1 1.553(4) .
P1 Sr1 3.6106(19) 2_645
O1 Cu1 1.968(4) 4_565
O2 P1 1.544(4) 7_647
O2 Sr1 2.748(4) 5_467
O3 P1 1.531(4) 6_557
O3 Sr1 2.560(4) 5_467
O5 Sr1 2.591(6) .
O6 Sr1 2.730(6) 2_645
Sr1 O3 2.560(4) 5_567
Sr1 O3 2.560(4) 7_657
Sr1 O5 2.591(6) 3_775
Sr1 O6 2.730(6) 2_655
Sr1 O6 2.730(6) 4_565
Sr1 O2 2.748(4) 5_567
Sr1 O2 2.748(4) 7_657
Sr1 P1 3.6106(19) 2_655
Sr1 P1 3.6106(19) 4_565
Sr1 Cu1 3.6852(13) 5_567
Sr1 Cu1 3.6852(13) 7_657
