Preparation and crystal structure of the oxalato-bridged CrIII‒AgI two-dimensional compound {Ag3(H2O)[Cr(dpa)(ox)2]3}n·2nH2O (dpa = 2,2'-dipyridylamine)
Consuelo Yuste Vivas; Fernando S. Delgado; Catalina Ruiz-Pérez; Miguel Julve; CrystEngComm 6 (2004) 11–18; doi:10.1039/b314686c

data_7204786
_publ_section_title
;
 Preparation and crystal structure of the oxalato-bridged CrIII--AgI
 two-dimensional compound {Ag3(H2O)[Cr(dpa)(ox)2]3}n&#x00B7;2nH2O (dpa
 = 2,2'-dipyridylamine)
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1039/b314686c
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C42 H33 Ag3 Cr3 N9 O27'
_chemical_formula_weight         1575.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                94.779(5)
_cell_angle_beta                 101.094(5)
_cell_angle_gamma                91.342(5)
_cell_formula_units_Z            2
_cell_length_a                   9.486(5)
_cell_length_b                   11.381(5)
_cell_length_c                   23.904(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2521.6(18)
_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_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21379
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubes
_exptl_crystal_F_000             1554
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         14619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0533P)^2^+2.5058P] where P==(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                11283
_reflns_number_total             14619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314686c.txt
_cod_data_source_block           COMPOUND1
_cod_database_code               7204786