Syntheses and Structures of Ag(I)-Containing Coordination Polymers and Co(II)-Containing Supramolecular Complex Based on Novel Fulvene Ligands
Yu-Bin Dong; Peng Wang; Ru-Qi Huang; Mark D. Smith; Inorganic Chemistry 43 (2004) 4727–4739; doi:10.1021/ic0495517

data_4311336
_publ_section_title
;
 Syntheses and Structures of Ag(I)-Containing Coordination Polymers and
 Co(II)-Containing Supramolecular Complex Based on Novel Fulvene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4727
_journal_page_last               4739
_journal_paper_doi               10.1021/ic0495517
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C46 H41 Ag Cl N2 O6'
_chemical_formula_weight         861.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                65.4250(10)
_cell_angle_beta                 87.3260(10)
_cell_angle_gamma                72.9880(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3433(5)
_cell_length_b                   14.3521(7)
_cell_length_c                   15.5484(8)
_cell_measurement_reflns_used    5944
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      26.386
_cell_measurement_theta_min      2.217
_cell_volume                     1999.72(17)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'omega scans'
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18591
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.9111
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                6452
_reflns_number_total             8179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0495517si20040528_015556_3.cif
_cod_data_source_block           1
_cod_database_code               4311336