Carbon Monoxide Coordination and Reversible Photodissociation in Copper(I) Pyridylalkylamine Compounds
H. Christopher Fry; Heather R. Lucas; Amy A. Narducci Sarjeant; Kenneth D. Karlin; Gerald J. Meyer; Inorganic Chemistry 47 (2008) 241–256; doi:10.1021/ic701903h

data_4304394
_publ_section_title
;
Carbon Monoxide Coordination and Reversible Photodissociation in Copper(I)
Pyridylalkylamine Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              241
_journal_page_last               256
_journal_paper_doi               10.1021/ic701903h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C25 H33 Cu N7 O, C24 B F20, C4 H10 O'
_chemical_formula_sum            'C53 H43 B Cu F20 N7 O2'
_chemical_formula_weight         1264.29
_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_date
;
'Wed Feb 25 16:17:36 2004'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.838(8)
_cell_angle_beta                 87.098(8)
_cell_angle_gamma                84.613(7)
_cell_formula_units_Z            2
_cell_length_a                   11.0733(10)
_cell_length_b                   15.0029(11)
_cell_length_c                   16.9685(16)
_cell_measurement_reflns_used    8842
_cell_measurement_theta_max      24.110
_cell_measurement_theta_min      1.937
_cell_volume                     2634.1(4)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'Oxford Diffraction CrysAlis CCD'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_publication_material  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_refinement  'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_computing_structure_solution    'Sheldrick, G.M. (2000). SHELXTL v6.10.'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.99.2
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      'see scan set'
_diffrn_measurement_device       Kappa
_diffrn_measurement_device_type  Xcalibur3
_diffrn_measurement_method       ' phi omega scans'
_diffrn_orient_matrix_UB_11      -0.0202314160
_diffrn_orient_matrix_UB_12      0.0017532027
_diffrn_orient_matrix_UB_13      -0.0395456186
_diffrn_orient_matrix_UB_21      0.0119754232
_diffrn_orient_matrix_UB_22      -0.0501211577
_diffrn_orient_matrix_UB_23      0.0119099726
_diffrn_orient_matrix_UB_31      -0.0599029928
_diffrn_orient_matrix_UB_32      -0.0061867101
_diffrn_orient_matrix_UB_33      0.0166721783
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35413
_diffrn_reflns_resolution_max    0.66
_diffrn_reflns_theta_full        32.93
_diffrn_reflns_theta_max         32.93
_diffrn_reflns_theta_min         3.79
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.52931
_exptl_absorpt_correction_T_max  0.93848
_exptl_absorpt_correction_T_min  0.76699
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.37920
_exptl_crystal_size_mid          0.20654
_exptl_crystal_size_min          0.07391
_refine_diff_density_max         1.298
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         17308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                9920
_reflns_number_total             17308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701903h-file005.cif
_cod_data_source_block           x0035
_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_sg_symbol_H-M      'P -1 '
_cod_database_code               4304394
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.10 beta (release 25.09.2003 CrysAlis171 VC++)
(compiled Sep 25 2003,17:01:25)
;
_cell_measurement_resolution_max 0.86995
_jhu_your_name_here              'Dr. Amy A Sarjeant'
_jhu_your_lab_here               'NCB 240'
_jhu_your_phone_number_here      x6-8569
_jhu_your_email_here             xray@jhu.edu
_jhu_institutional_source        'Karlin Lab'
_jhu_submitting_scientist        'Chris Fry'
_jhu_scientist_phone             x6-6161
_jhu_scientist_email             hfry1@jhu.edu
_jhu_identifying_number          x0035
_jhu_xray_labbook                35
_jhu_crystalization_labbook      HCF-IV-185
_jhu_crystalization_solvent      'Pentane, Diethyl Ether'
_jhu_crystalization_method       Evaporation
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              2