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_4000086
_publ_section_title
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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 H11 Cu1 F6 O2'
_chemical_formula_sum            'C12 H11 Cu F6 O2'
_chemical_formula_weight         364.75
_chemical_name_common            '[Cu(hfac)MHY]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 104.90(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.498(6)
_cell_length_b                   16.858(12)
_cell_length_c                   15.235(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    230
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      13
_cell_volume                     2854(6)
_diffrn_ambient_temperature      230
_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  0.01
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5491
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        26.59
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.60
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.70
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1370.86
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.62
_refine_ls_goodness_of_fit_obs   1.0582
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         1684
_refine_ls_R_factor_obs          0.0697
_refine_ls_shift/esd_max         0.201666
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_obs         0.0801
_reflns_number_observed          1684
_reflns_number_total             5017
_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 '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 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '230K' was changed to '230' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '230K' was changed
to '230' - 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               4000086