Layered copper compounds based on 4-(3-bromothienyl)phosphonate (BTP): weak ferromagnetism observed in [Cu2(4,4′-bpy)0.5(BTP)2]·H2O
Guo, Li-Rong; Zhu, Feng; Chen, Yu; Li, Yi-Zhi; Zheng, Li-Min; Dalton Transactions  (2009) 8548–8554; doi:10.1039/b907356f

data_7002444
_publ_section_title
;
 Layered copper compounds based on 4-(3-bromothienyl)phosphonate (BTP):
 weak ferromagnetism observed in
 [Cu2(4,4&#x2032;-bpy)0.5(BTP)2]&#x00B7;H2O
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8548
_journal_page_last               8554
_journal_paper_doi               10.1039/b907356f
_journal_year                    2009
_chemical_formula_moiety
'C13 H8 Br2 Cu2 N O6 P2 S2, 0.5(H1.20 O0.60), 0.7(H2 O)'
_chemical_formula_sum            'C13 H10 Br2 Cu2 N O7 P2 S2'
_chemical_formula_weight         705.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.972(4)
_cell_angle_beta                 88.635(5)
_cell_angle_gamma                85.609(4)
_cell_formula_units_Z            2
_cell_length_a                   4.7153(9)
_cell_length_b                   14.432(3)
_cell_length_c                   17.623(3)
_cell_measurement_reflns_used    1421
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.12
_cell_measurement_theta_min      2.59
_cell_volume                     1130.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6161
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    5.776
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0514
_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^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1176
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                3401
_reflns_number_total             4348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907356f.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1130.5(4)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7002444