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_4304392
_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         'C27 H22 Cu N4 O, C24 B F20'
_chemical_formula_sum            'C51 H22 B Cu F20 N4 O'
_chemical_formula_weight         1161.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date
;
'Mon May 10 15:55:31 2004'
;
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.523(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9205(7)
_cell_length_b                   7.8885(3)
_cell_length_c                   26.6533(10)
_cell_measurement_reflns_used    21255
_cell_measurement_temperature    110
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      1.94
_cell_volume                     4579.0(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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      -0.0139854602
_diffrn_orient_matrix_UB_12      0.0086779586
_diffrn_orient_matrix_UB_13      0.0225886912
_diffrn_orient_matrix_UB_21      -0.0109169316
_diffrn_orient_matrix_UB_22      -0.0845509882
_diffrn_orient_matrix_UB_23      -0.0025878437
_diffrn_orient_matrix_UB_31      0.0273128244
_diffrn_orient_matrix_UB_32      -0.0293159550
_diffrn_orient_matrix_UB_33      0.0141618907
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56874
_diffrn_reflns_resolution_max    0.76
_diffrn_reflns_theta_full        27.68
_diffrn_reflns_theta_max         27.68
_diffrn_reflns_theta_min         3.81
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_voltage           50
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_exptl_absorpt_coefficient_mu    0.60525
_exptl_absorpt_correction_T_max  0.95105
_exptl_absorpt_correction_T_min  0.90008
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.12590
_exptl_crystal_size_mid          0.07664
_exptl_crystal_size_min          0.03724
_refine_diff_density_max         2.781
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+12.0048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                9016
_reflns_number_total             10688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701903h-file003.cif
_cod_data_source_block           x0051
_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 2.4.1 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 2/c'
_cod_database_code               4304392
_audit_creation_method_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
;
_computing_data_collection_reference
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
;
_computing_cell_refinment_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
;
_computing_data_reduction_reference
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.21 beta (release 09.03.2004 CrysAlis171 VC++)
(compiled Mar  9 2004,10:06:38)
;
_cell_measurement_resolution_max 0.82
_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          x0051
_jhu_xray_labbook                48
_jhu_crystalization_labbook      HCF-V-011
_jhu_crystalization_solvent      'Pentane, Diethyl Ether'
_jhu_crystalization_method       Evaporation
_jhu_diffraction_detector_distance 50
_jhu_quality_factor              3