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_4000088
_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
;
_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 H10 Cu1 F7 O2'
_chemical_formula_sum            'C12 H10 Cu F7 O2'
_chemical_formula_weight         382.74
_chemical_name_common            '[Cu(pfac)(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   geome
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.26(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.321(5)
_cell_length_b                   20.312(11)
_cell_length_c                   9.868(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      12.5
_cell_volume                     1465(2)
_diffrn_ambient_temperature      223
_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  0.05
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2878
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        10.22
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.57
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   DIFABS
_exptl_absorpt_process_details   'refined from delta-F'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.74
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             761.48
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.47
_refine_ls_goodness_of_fit_obs   1.1331
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
 one overall isotropic thermal parameter refined
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1358
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.246206
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_weighting_scheme      ?
_refine_ls_wR_factor_obs         0.0606
_reflns_number_observed          1358
_reflns_number_total             2572
_reflns_observed_criterion       >3.00\s(I)
_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 

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 
;
_cod_database_code               4000088