Antiferromagnetic Three-Dimensional Order Induced by Carboxylate Bridges in a Two-Dimensional Network of [Cu3(dcp)2(H2O)4] Trimers
Philippa King; Rodolphe Clérac; Christopher E. Anson; Claude Coulon; Annie K. Powell; Inorganic Chemistry 42 (2003) 3492–3500; doi:10.1021/ic0261777

data_4313695
_publ_section_title
;
 Antiferromagnetic Three-Dimensional Order Induced by Carboxylate Bridges
 in a Two-Dimensional Network of [Cu3(dcp)2(H2O)4] Trimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3492
_journal_page_last               3500
_journal_paper_doi               10.1021/ic0261777
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C10 H10 Cu3 N4 O12'
_chemical_formula_weight         568.84
_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                 106.01(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.633(2)
_cell_length_b                   9.6005(14)
_cell_length_c                   6.9230(17)
_cell_measurement_reflns_used    3575
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.96
_cell_volume                     743.2(3)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2963
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.19
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    4.341
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1256
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0503
_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^)+(0.1201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                1112
_reflns_number_total             1256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0261777si20030328_035938.cif
_cod_data_source_block           p35cxc
_cod_database_code               4313695