Cyanomethylene-bis(phosphonate) as ditopical ligand: stepwise formation of a 2-D heterometallic Fe(iii)‒Ag(i) coordination network
Maxim, Catalin; Branzea, Diana; Allain, Magali; Andruh, Marius; Clérac, Rodolphe; Iorga, Bogdan I.; Avarvari, Narcis; CrystEngComm 14 (2012) 3096–; doi:10.1039/c2ce06261e

data_7207744
_publ_section_title
;
 Cyanomethylene-bis(phosphonate) as ditopical ligand: stepwise formation
 of a 2-D heterometallic Fe(iii)--Ag(i) coordination network
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3096
_journal_paper_doi               10.1039/c2ce06261e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C108 H180 Ag3 Cl3 Fe3 N9 O68 P18'
_chemical_formula_sum            'C108 H180 Ag3 Cl3 Fe3 N9 O68 P18'
_chemical_formula_weight         3847.58
_chemical_name_common
;MOLTECH ANJOU UMR CNRS 6200 2, bd Lavoisier 49045 Angers
cedex France
;
_chemical_name_systematic
;
MOLTECH ANJOU UMR CNRS 6200
2, bd Lavoisier
49045 Angers cedex
France
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 99.49(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.403(8)
_cell_length_b                   26.51(1)
_cell_length_c                   30.721(4)
_cell_measurement_reflns_used    16858
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.02
_cell_volume                     16389(9)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.2g (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3159
_diffrn_reflns_av_sigmaI/netI    0.3815
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            206643
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.925
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7900
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1924
_refine_ls_number_reflns         32048
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.3343
_refine_ls_R_factor_gt           0.1041
_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^)+(0.0779P)^2^+110.7385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.2684
_reflns_number_gt                10011
_reflns_number_total             32048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06261e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7207744