Low-Temperature Structure of Two Copper-Based Precursors for MOCVD: Aquabis(<i>tert</i>-butyl acetoacetato)copper(II) and Bis(dipivaloylmethanido)copper(II)
Patnaik, S.; Guru Row, T. N.; Raghunathan, L.; Devi, A.; Goswami, J.; Shivashankar, S. A.; Chandrasekaran, S.; Robinson, W. T.; Acta Crystallographica Section C 52 (1996) 891–894; doi:10.1107/S0108270195012157

data_2004752
_publ_section_title
;
 Low-Temperature Structure of Two Copper-Based Precursors for MOCVD:
 Aquabis(<i>tert</i>-butyl acetoacetato)copper(II) and
 Bis(dipivaloylmethanido)copper(II)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              891
_journal_page_last               894
_journal_paper_doi               10.1107/S0108270195012157
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C11 H19 O2)2]'
_chemical_formula_moiety         'Cu(II) (C11 H19 O2)2'
_chemical_formula_sum            'C22 H38 Cu O4'
_chemical_formula_weight         430.06
_chemical_melting_point          465
_chemical_name_systematic
; bis(dipivaloylmethanido)copper(II)
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.06(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.175(2)
_cell_length_b                   10.939(2)
_cell_length_c                   11.469(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    130
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1183.1(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'PLUTO82 (Motherwell, Sussman & Beebf, 1982), ORTEPII (Johnson 1976)'
_computing_publication_material  SHELXS86
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 four circle'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2167
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            'Deep Violet'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      1.205
_exptl_crystal_density_method    flotation
_exptl_crystal_description       Plate
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.84
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.811
_refine_ls_goodness_of_fit_obs   0.787
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_restrained_S_obs      0.787
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_obs          0.0462
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.1074P)^2^ + 2.2804P]
 where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1455
_refine_ls_wR_factor_obs         0.1182
_reflns_number_observed          1483
_reflns_number_total             2045
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1134.cif
_cod_data_source_block           II
_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:

'_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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22
times).

'_geom_torsion_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1183.1(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004752