Magnetic properties of phosphate-bridged copper(II) organic‒inorganic hybrid compounds
Yanko Moreno; Andrés Vega; Svetlana Ushak; Ricardo Baggio; Octavio Peña; Eric Le Fur; Jean-Yves Pivan; Evgenia Spodine; J. Mater. Chem. 13 (2003) 2381–2387; doi:10.1039/b212463g

data_7204588
_publ_section_title
;
 Magnetic properties of phosphate-bridged copper(II) organic--inorganic
 hybrid compounds
;
_journal_issue                   9
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              2381
_journal_page_last               2387
_journal_paper_doi               10.1039/b212463g
_journal_volume                  13
_journal_year                    2003
_chemical_formula_moiety         '[Cu2(dpa)2(V2P2O12)]n'
_chemical_formula_sum            'C10 H9 Cu N3 O6 P V'
_chemical_formula_weight         412.65
_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                107.030(4)
_cell_angle_beta                 105.119(4)
_cell_angle_gamma                98.158(4)
_cell_formula_units_Z            2
_cell_length_a                   7.3914(17)
_cell_length_b                   9.863(2)
_cell_length_c                   10.311(2)
_cell_measurement_reflns_used    4707
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.0
_cell_volume                     674.2(2)
_computing_data_collection       'Bruker SMART (BRUKER 1996)'
_computing_data_reduction        'Bruker SAINTPLUS V6.02 (BRUKER 1997)'
_computing_molecular_graphics    'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_publication_material  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_refinement  'Bruker SHELXTL V6.10(BRUKER 2000)'
_computing_structure_solution    'Bruker SHELXTL V6.10(BRUKER 2000)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0700
_diffrn_reflns_av_sigmaI/netI    0.2000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3408
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    2.422
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   'SADABS (BRUKER, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2816
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.764
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                1260
_reflns_number_total             2816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212463g.txt
_cod_data_source_block           '[Cu2(dpa)2(V2P2O12)]n'
_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.

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (7 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        674.1(3)
_cod_database_code               7204588