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_4324501
_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         'C66 H48 Cr4 N4 O20 Zn2, H2 O'
_chemical_formula_sum            'C66 H50 Cr4 N4 O21 Zn2'
_chemical_formula_weight         1573.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             10-07-29
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.921(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.1846(6)
_cell_length_b                   14.7042(5)
_cell_length_c                   12.3100(4)
_cell_measurement_reflns_used    16473
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      1.78
_cell_volume                     3221.51(19)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0909
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15514
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.465
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_description       cube
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.049
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.018(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8606
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                7667
_reflns_number_total             8606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102167t_si_001_3.cif
_cod_data_source_block           3
_cod_original_cell_volume        3221.51(18)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4324501