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_2004751
_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_analytical     'C16 H28 Cu O7'
_chemical_formula_iupac          '[Cu (C8 H13 O3)2 (H2 O)]'
_chemical_formula_structural     '[Cu(II)(C8 H13 O3)2(H2O)]'
_chemical_formula_sum            'C16 H28 Cu O7'
_chemical_formula_weight         395.92
_chemical_melting_point          383
_chemical_name_systematic        ' Bis(tert-butyl acetoacetato)aquocopper(II)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.558(2)
_cell_length_b                   20.676(4)
_cell_length_c                   9.591(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      9.72
_cell_volume                     1895.4(7)
_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 scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1903
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  .663
_exptl_absorpt_correction_T_min  .531
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      1.349
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_F_000             828
_exptl_crystal_size_max          .78mm
_exptl_crystal_size_mid          .36mm
_exptl_crystal_size_min          .12mm
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.015
_refine_ls_goodness_of_fit_obs   0.985
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_restrained_S_obs      0.985
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_obs          0.0386
_refine_ls_shift/esd_max         0.248
_refine_ls_shift/esd_mean        0.107
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc w = 1/[\s^2^(Fo^2^) + (0.0663P)^2^ + 0.5660P]
 where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1086
_refine_ls_wR_factor_obs         0.0924
_reflns_number_observed          1464
_reflns_number_total             1903
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1134.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-30

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2004751