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_7002443
_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         'C4 H4 Br Cu O4 P S'
_chemical_formula_sum            'C4 H4 Br Cu O4 P S'
_chemical_formula_weight         322.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.822(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.578(11)
_cell_length_b                   7.587(6)
_cell_length_c                   7.956(6)
_cell_measurement_reflns_used    979
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      3.04
_cell_volume                     807.6(11)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Aepex 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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4183
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    8.074
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.16
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS: Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0556
_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^)+(0.08P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                1302
_reflns_number_total             1582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907356f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        807.5(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7002443