Synthesis and Characterization of Cu2(I,I), Cu2(I,II), and Cu2(II,II) Compounds Supported by Two Phthalazine-Based Ligands: Influence of a Hydrophobic Pocket
Jane Kuzelka; Sumitra Mukhopadhyay; Bernhard Spingler; Stephen J. Lippard; Inorganic Chemistry 43 (2004) 1751–1761; doi:10.1021/ic035009r

data_4310665
_publ_section_title
;
 Synthesis and Characterization of Cu2(I,I), Cu2(I,II), and Cu2(II,II)
 Compounds Supported by Two Phthalazine-Based Ligands: Influence of a
 Hydrophobic Pocket
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1751
_journal_page_last               1761
_journal_paper_doi               10.1021/ic035009r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C58 H38 B2 Cu2 F8 N8'
_chemical_formula_weight         1147.66
_chemical_name_systematic
;

   ?

;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_formula_units_Z            2
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_cell_length_c                   17.592(3)
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_cell_measurement_temperature    295(2)
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_cell_volume                     2604.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13599
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.498277
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+1.4213P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                6234
_reflns_number_total             8491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035009rsi20030904_111604_5.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        2604.4(9)
_cod_database_code               4310665