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_7023532
_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 Co O5 P'
_chemical_formula_sum            'C7 H5 Co O5 P'
_chemical_formula_weight         259.01
_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   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.488(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9127(5)
_cell_length_b                   8.4620(9)
_cell_length_c                   19.276(2)
_cell_measurement_reflns_used    1877
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      1.06
_cell_volume                     801.30(14)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0235
_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            9079
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         1.06
_exptl_absorpt_coefficient_mu    2.329
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.4073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Platon; Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     99
_refine_ls_number_reflns         1006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0387P)^2^+2.1958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                987
_reflns_number_total             1006
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt51437d.txt
_cod_data_source_block           xe-199
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7023532