Cyano-Bridged 2D CuII-CrIII Coordination Polymers: Structural Evidence for Formation of a Polymeric Macrocyclic Metallic Compound
Hui-Zhong Kou; Yun-Bo Jiang; Bei Chuan Zhou; Ru-Ji Wang; Inorganic Chemistry 43 (2004) 3271–3276; doi:10.1021/ic049857d

data_4311037
_publ_section_title
;
 Cyano-Bridged 2D CuII-CrIII Coordination Polymers: Structural Evidence
 for Formation of a Polymeric Macrocyclic Metallic Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3271
_journal_page_last               3276
_journal_paper_doi               10.1021/ic049857d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H71 Cr2 Cu3 N28 O3.5'
_chemical_formula_weight         1246.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 109.048(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.066(9)
_cell_length_b                   31.371(13)
_cell_length_c                   9.250(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5778(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15X15microns
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0836
_diffrn_reflns_av_sigmaI/netI    0.1218
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12033
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  1.194
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1954
_reflns_number_gt                2516
_reflns_number_total             5138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049857dsi20040203_072954_1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C36 H71 Cr2 Cu3 N28 O3.50'
_cod_database_code               4311037