Synthesis, structure, and magnetic properties of new layered phosphate halides Sr2Cu5(PO4)4X2·8H2O (X = Cl, Br) with a crown-like building unit.
Qiu, Chaoqun; He, Zhangzhen; Cui, Meiyan; Tang, Yingying; Chen, Sihuai; Dalton transactions (Cambridge, England : 2003) 46 (2017) 4461–4466; doi:10.1039/c7dt00046d

data_7042458
_publ_section_title
;
 Synthesis, structure, and magnetic properties of new layered phosphate
 halides Sr2Cu5(PO4)4X2&#x00B7;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       '\w 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/[\s^2^(Fo^2^)+(0.0307P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.325
_shelx_estimated_absorpt_t_max   0.379
_shelx_res_checksum              35698