Structural variations in dicopper(I) double helicate complexes
Solanki, Nayan K.; Wheatley, Andrew E. H.; Radojevic, Sanja; McPartlin, Mary; Halcrow, Malcolm A.; Journal of the Chemical Society, Dalton Transactions  (1999) 521–; doi:10.1039/a809237k

data_7027194
_publ_section_title
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 Structural variations in dicopper(I) double helicate complexes
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_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              521
_journal_paper_doi               10.1039/a809237k
_journal_year                    1999
_chemical_formula_sum            'C64 H70 B2 Cu2 F8 N10 O2'
_chemical_formula_weight         1312.00
_chemical_name_systematic
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Bis[2,6-bis-(3-{2,4,6-trimethylphenyl}pyrazol-1-yl)pyridine]dicopper(I)  
ditetrafluoroborate diacetone solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 92.371(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.430(3)
_cell_length_b                   21.288(3)
_cell_length_c                   14.4499(19)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      10.92
_cell_measurement_theta_min      3.49
_cell_volume                     6279.1(15)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       Theta/2theta
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3914
_diffrn_reflns_theta_full        20.99
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.94587
_exptl_absorpt_correction_T_min  0.44317
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3371
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.707
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1178P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                2108
_reflns_number_total             3371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            809237ksup1.cif
_cod_data_source_block           sy348
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7027194