2-Methyl-1-hexen-3-yne Lewis Base Stabilized β-Diketonate Copper(I) Complexes: X-ray Structures, Theoretical Study, and Low-Temperature Chemical Vapor Deposition of Copper Metal
Chen, T.-Y.; Vaissermann, J.; Ruiz, E.; Senateur, J. P.; Doppelt, P.; Chemistry of Materials 13 (2001) 3993–4004; doi:10.1021/cm0012318

data_4000087
_publ_section_title
;
2-Methyl-1-hexen-3-yne Lewis Base Stabilized \b-Diketonate Copper(I) Complexes: 
X-ray Structures, Theoretical Study, and Low-Temperature Chemical Vapor 
Deposition of Copper Metal
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_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3993
_journal_page_last               4004
_journal_paper_doi               10.1021/cm0012318
_journal_volume                  13
_journal_year                    2001
_chemical_formula_moiety         'C12 H14 Cu1 F3 O2'
_chemical_formula_sum            'C12 H14 Cu F3 O2'
_chemical_formula_weight         310.78
_chemical_name_common            '[Cu(tfac)(MHY)]'
_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   'located on a difference Fourier map'
_atom_sites_solution_primary     direct
_cell_angle_alpha                63.28(4)
_cell_angle_beta                 71.44(4)
_cell_angle_gamma                71.07(5)
_cell_formula_units_Z            2
_cell_length_a                   6.918(4)
_cell_length_b                   10.654(7)
_cell_length_c                   10.884(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    238
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     663.5(7)
_diffrn_ambient_temperature      238
_diffrn_measurement_device       'Enraf-nonius CAD4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2537
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        31.95
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.67
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.56
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             316.63
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.88
_refine_ls_goodness_of_fit_obs   0.9909
_refine_ls_hydrogen_treatment
;
 coordinates refined with an overall isotropic thermal parameter
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         1555
_refine_ls_R_factor_obs          0.0521
_refine_ls_shift/esd_max         0.484472
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_obs         0.0632
_reflns_number_observed          1555
_reflns_number_total             2326
_reflns_observed_criterion       >3.00\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value ' full' changed to 'full' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_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 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '238K' was changed to '238' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '238K' was changed
to '238' - the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
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_cod_database_code               4000087