Copper(I) Ion Mediated Self-Organization of Molecular Rectangular Boxes from 1,2-Bis(2-pyridylethynyl)benzene Ligands with Bulky Substituents
Tomikazu Kawano; Jun Kuwana; Chong-Xu Du; Ikuo Ueda; Inorganic Chemistry 41 (2002) 4078–4080; doi:10.1021/ic025574e

data_4318338
_publ_section_title
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 Copper(I) Ion Mediated Self-Organization of Molecular Rectangular Boxes
 from 1,2-Bis(2-pyridylethynyl)benzene Ligands with Bulky Substituents
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4078
_journal_page_last               4080
_journal_paper_doi               10.1021/ic025574e
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C84 H104 Cu2 F12 N4 O4 P2'
_chemical_formula_weight         1650.79
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Tue Nov  9 18:58:32 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                101.70(1)
_cell_angle_beta                 115.11(1)
_cell_angle_gamma                97.44(2)
_cell_formula_units_Z            1
_cell_length_a                   13.539(4)
_cell_length_b                   14.755(2)
_cell_length_c                   11.951(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    198.2
_cell_measurement_theta_max      19.4
_cell_measurement_theta_min      17.0
_cell_volume                     2053.4(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      198.2
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00015
_diffrn_orient_matrix_UB_12      -0.06911
_diffrn_orient_matrix_UB_13      -0.02099
_diffrn_orient_matrix_UB_21      -0.00960
_diffrn_orient_matrix_UB_22      -0.00508
_diffrn_orient_matrix_UB_23      0.07716
_diffrn_orient_matrix_UB_31      -0.08354
_diffrn_orient_matrix_UB_32      -0.01700
_diffrn_orient_matrix_UB_33      -0.05397
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.145
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9808
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        -4.87
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.998
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_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
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_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.668
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     974
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          4.9360
_refine_ls_shift/su_mean         0.2100
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0534
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                5966
_reflns_number_total             9410
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ic025574e_s2_2.cif
_cod_data_source_block           CL2
_cod_depositor_comments
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The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file 'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags' tag replaced with '_atom_site_calc_flag' 
tag as specified in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag' tag replaced with '_atom_type_scat_dispersion_imag' 
tag as specified in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
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_cod_original_cell_volume        2053.3(8)
_cod_database_code               4318338