Thermotropic Mesomorphism of Soft Materials Bearing Carboxylate-Supported μ4-Oxo Tetracupric Clusters
Shakya, Rajendra; Keyes, Paul H.; Heeg, Mary Jane; Moussawel, Azzam; Heiney, Paul A.; Verani, Claudio N.; Inorganic Chemistry 45 (2006) 7587–7589; doi:10.1021/ic061136m

data_4332957
_publ_section_title
;
 Thermotropic Mesomorphism of Soft Materials Bearing Carboxylate-Supported
 \m4-Oxo Tetracupric Clusters
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7587
_journal_page_last               7589
_journal_paper_doi               10.1021/ic061136m
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C106 H192 Cu4 N4 O12'
_chemical_formula_weight         1968.80
_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                89.805(2)
_cell_angle_beta                 86.047(2)
_cell_angle_gamma                84.390(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7016(5)
_cell_length_b                   16.5293(5)
_cell_length_c                   24.8523(10)
_cell_measurement_reflns_used    6502
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.15
_cell_volume                     5588.2(3)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_method       'Bruker APEX2'
_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  0.086
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            154541
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.7130
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1122
_refine_ls_number_reflns         27207
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.194
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0773P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                16650
_reflns_number_total             27207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061136msup1.cif
_cod_data_source_block           cura
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332957