A distorted honeycomb motif in divalent transition metal compounds based on 4-phosphonbenzoic acid and exchange coupled Co(ii) and Cu(ii): synthesis, structural description and magnetic properties.
Pütz, Anna-Maria; Carrella, Luca M.; Rentschler, Eva; Dalton transactions (Cambridge, England : 2003) 42 (2013) 16194–16199; doi:10.1039/c3dt51437d

data_7023533
_publ_section_title
;
 A distorted honeycomb motif in divalent transition metal compounds based
 on 4-phosphonbenzoic acid and exchange coupled Co(ii) and Cu(ii):
 synthesis, structural description and magnetic properties.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16194
_journal_page_last               16199
_journal_paper_doi               10.1039/c3dt51437d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C7 H5 Cu O5 P'
_chemical_formula_sum            'C7 H5 Cu O5 P'
_chemical_formula_weight         263.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 100.604(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2031(17)
_cell_length_b                   8.122(3)
_cell_length_c                   19.378(3)
_cell_measurement_reflns_used    1054
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.14
_cell_volume                     804.9(4)
_computing_cell_refinement       'APEX2 V2.0(Bruker, 2006)'
_computing_data_collection       'APEX2 V2.0(Bruker, 2006)'
_computing_data_reduction        'APEX2 V2.0(Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97/(Altomare, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SMART CCD'
_diffrn_measurement_method       '\k-geometry diffractometry'
_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  0.0876
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7310
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    2.900
_exptl_absorpt_correction_T_max  0.9443
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Platon; Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1054
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0824P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                825
_reflns_number_total             1054
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51437d.txt
_cod_data_source_block           xe_204
_cod_original_cell_volume        805.0(4)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7023533