Coordination Polymers of Zinc with (η6-Benzenecarboxylate) Chromium Tricarbonyl
Balasubramanian Murugesapandian; Peter W. Roesky; Inorganic Chemistry 50 (2011) 1698–1704; doi:10.1021/ic102167t

data_4324499
_publ_contact_author
;
  Prof. Dr. Peter W. Roesky
Karlsruher Institut fu/er Technologie (KIT) - Institut fu/er Anorganische Chemie
  Lehrstuhl fu/er Anorganische Funktionsmaterialien
   Engesserstr. 15, Geb. 30.45
   76131 Karlsruhe 
   Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@kit.edu
_publ_contact_author_fax         +49/(0)7216084854
_publ_contact_author_phone       +49/(0)7216086117
_publ_section_title
;
 Coordination Polymers of Zinc with (\h6-Benzenecarboxylate) Chromium
 Tricarbonyl
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1698
_journal_page_last               1704
_journal_paper_doi               10.1021/ic102167t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C60 H36 Cr4 N4 O20 Zn2'
_chemical_formula_sum            'C60 H36 Cr4 N4 O20 Zn2'
_chemical_formula_weight         1471.67
_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                103.41(3)
_cell_angle_beta                 111.20(3)
_cell_angle_gamma                108.42(3)
_cell_formula_units_Z            2
_cell_length_a                   13.857(3)
_cell_length_b                   15.846(3)
_cell_length_c                   15.878(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2838.0(18)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25573
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    1.655
_exptl_absorpt_correction_T_max  0.8930
_exptl_absorpt_correction_T_min  0.7226
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.253
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         10064
_refine_ls_number_restraints     324
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                4394
_reflns_number_total             10064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102167t_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2838.1(10)
_cod_database_code               4324499