Crystal structure and magnetic properties of the magnetically isolated zigzag chain in KGaCu(PO<sub>4</sub>)<sub>2</sub>.
Chen, Xiao-Hui; Guo, Run-Ze; Huang, Ya-Xi; Pan, Yuanming; Mi, Jin-Xiao; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7835–7842; doi:10.1039/d1dt00819f

data_7707231
_publ_section_title
;
 Crystal structure and magnetic properties of the magnetically isolated
 zigzag chain in KGaCu(PO<sub>4</sub>)<sub>2</sub>.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7835
_journal_page_last               7842
_journal_paper_doi               10.1039/d1dt00819f
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu Ga K O8 P2'
_chemical_formula_weight         362.30
_chemical_name_systematic        KGaCu(PO4)2
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-03-07 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.906(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.977(3)
_cell_length_b                   14.025(8)
_cell_length_c                   9.376(5)
_cell_measurement_reflns_used    3895
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.872
_cell_measurement_theta_min      2.653
_cell_volume                     640.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2011) and ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2015)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker Diffraction CCD area-detector'
_diffrn_measurement_method
'1265 images,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 54.74 degree'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3895
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.872
_diffrn_reflns_theta_min         2.653
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.689
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    3.758
_exptl_crystal_description       prism
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.761
_refine_diff_density_rms         0.299
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1536
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0580
_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/[\s^2^(Fo^2^)+(0.0261P)^2^+14.5723P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1280
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1355
_reflns_number_total             1536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00819f2.cif
_cod_data_source_block           kgacup
_cod_depositor_comments          'Adding full bibliography for 7707231.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707231
_shelx_estimated_absorpt_t_min   0.098
_shelx_estimated_absorpt_t_max   0.180
_shelxl_version_number           2013-2
_shelx_res_checksum              42398
_shelx_hkl_checksum              97996