Controlling allostery using redox chemistryElectronic supplementary information (ESI) available: Experimental and X-ray structure determination and crystal data for [Cu(1)][PF6]. See http://www.rsc.org/suppdata/cc/b1/b109051h/
Al-Sayah, Mohammad H.; Branda, Neil R.; Chemical Communications  (2002) 178–; doi:10.1039/b109051h

data_7114082
_publ_section_title
;
 Controlling allostery using redox chemistryElectronic supplementary
 information (ESI) available: Experimental and X-ray structure
 determination and crystal data for [Cu(1)][PF6]. See
 http://www.rsc.org/suppdata/cc/b1/b109051h/
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              178
_journal_paper_doi               10.1039/b109051h
_journal_year                    2002
_chemical_formula_sum            'C50 H44 Cu F6 N12 O P'
_chemical_formula_weight         1037.48
_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           'manual editing of SHELXL template'
_cell_angle_alpha                72.366(2)
_cell_angle_beta                 80.042(3)
_cell_angle_gamma                88.735(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9312(12)
_cell_length_b                   15.733(2)
_cell_length_c                   17.743(2)
_cell_measurement_reflns_used    4023
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.188
_cell_measurement_theta_min      2.411
_cell_volume                     2600.9(5)
_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      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w 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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.1449
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13106
_diffrn_reflns_theta_full        26.46
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        <1%
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  0.9538
_exptl_absorpt_correction_T_min  0.8566
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.249
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10515
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1934
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1612P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2428
_refine_ls_wR_factor_ref         0.2995
_reflns_number_gt                4973
_reflns_number_total             10515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109051h.txt
_cod_data_source_block           nrb0124
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2600.8(6)
_cod_database_code               7114082