Preparation of a Chiral, 2-Dimensional Network Containing Metallacrown and Copper Benzoate Building Blocks
Jeffrey J. Bodwin; Vincent L. Pecoraro; Inorganic Chemistry 39 (2000) 3434–3435; doi:10.1021/ic000562j

data_4321211
_publ_section_title
;
 Preparation of a Chiral, 2-Dimensional Network Containing Metallacrown
 and Copper Benzoate Building Blocks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3434
_journal_page_last               3435
_journal_paper_doi               10.1021/ic000562j
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C74 H68 Cu7 N10 O30'
_chemical_formula_weight         2022.16
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           1
_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                90.476(6)
_cell_angle_beta                 101.819(7)
_cell_angle_gamma                93.738(7)
_cell_formula_units_Z            1
_cell_length_a                   10.944(4)
_cell_length_b                   14.268(5)
_cell_length_c                   16.091(6)
_cell_measurement_temperature    158(2)
_cell_volume                     2453.5(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0523
_diffrn_reflns_av_sigmaI/netI    0.1098
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25820
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1025
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.42
_refine_diff_density_max         1.577
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         18335
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          1.251
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1476P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2251
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                12433
_reflns_number_total             18335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000562j.cif
_cod_data_source_block           jb484a2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        2453.6(15)
_cod_database_code               4321211