Bimetallic Coordination Polymers via Combination of Substitution-Inert Building Blocks and Labile Connectors
Malgorzata Kondracka; Ulli Englert; Inorganic Chemistry 47 (2008) 10246–10257; doi:10.1021/ic800748f

data_4305801
_publ_contact_author_address
;
      Institut fuer Anorganische Chemie
      RWTH Aachen
      Landoltweg 1
      52074 Aachen
      Germany
;
_publ_contact_author_email       ullrich.englert@ac.rwth-aachen.de
_publ_contact_author_fax         0049-241-8092288
_publ_contact_author_name        'Ulli Englert'
_publ_contact_author_phone       0049-241-8090074
_publ_section_title
;
Bimetallic Coordination Polymers via Combination of Substitution-Inert
Building Blocks and Labile Connectors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10246
_journal_page_last               10257
_journal_paper_doi               10.1021/ic800748f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C18 H18 Cr N3 O6'
_chemical_formula_sum            'C18 H18 Cr N3 O6'
_chemical_formula_weight         424.35
_chemical_name_common            'compound 1, polymorph alpha'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 108.435(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.177(3)
_cell_length_b                   12.993(2)
_cell_length_c                   20.862(4)
_cell_measurement_reflns_used    931
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.93
_cell_volume                     3902.8(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXT'
_computing_publication_material  'Bruker SHELXT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            39448
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Platon
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         9720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0573P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                7187
_reflns_number_total             9720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800748f_si_001_01.cif
_cod_data_source_block           comp1alfa
_cod_original_cell_volume        3902.6(12)
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4305801