Two S = 1/2 one-dimensional barium copper phosphates showing antiferromagnetic and ferromagnetic intrachain interactions.
Yang, Ming; Cui, Meiyan; Zhang, Suyun; Xiang, Hongping; Guo, Wenbin; He, Zhangzhen; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3319–3326; doi:10.1039/c5dt03725e

data_7037890
_publ_section_title
;
 Two S = 1/2 one-dimensional barium copper phosphates showing
 antiferromagnetic and ferromagnetic intrachain interactions.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3319
_journal_page_last               3326
_journal_paper_doi               10.1039/c5dt03725e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'Ba Cu0.5 O4.5 P'
_chemical_formula_weight         272.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.571(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.328(6)
_cell_length_b                   5.868(4)
_cell_length_c                   9.078(6)
_cell_measurement_temperature    293(2)
_cell_volume                     409.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0215
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4190
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    12.495
_exptl_absorpt_correction_T_max  0.3993
_exptl_absorpt_correction_T_min  0.2398
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             486
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1027
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0206
_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/[\s^2^(Fo^2^)+(0.0222P)^2^+5.4864P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                971
_reflns_number_total             1027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03725e1.cif
_cod_data_source_block           Ba2Cu(HPO4)(PO4)(OH)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037889--7037890.cif.
;
_cod_original_cell_volume        409.6(5)
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'Ba Cu0.50 O4.50 P'
_cod_database_code               7037890