<i>trans</i>-Bis[(+)-(1<i>R</i>,4<i>R</i>)-3-benzoylcamphorato-κ^2^<i>O</i>,<i>O</i>']copper(II)
Seo, Jang Woo; Niemeyer, Mark; Acta Crystallographica Section E 62 (2006) m1863–m1865; doi:10.1107/S1600536806027073

data_2209957
_publ_section_title
<i>trans</i>-Bis[(+)-(1<i>R</i>,4<i>R</i>)-3-benzoylcamphorato-\k^2^<i>O</i>,<i>O</i>']copper(II)
_journal_coeditor_code           NG2041
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1863
_journal_page_last               m1865
_journal_paper_doi               10.1107/S1600536806027073
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C17 H19 O2)2]'
_chemical_formula_moiety         'C34 H38 Cu O4'
_chemical_formula_sum            'C34 H38 Cu O4'
_chemical_formula_weight         574.22
_chemical_melting_point          514.0(10)
_chemical_name_systematic
;
trans-Bis[(+)-(1R,4R)-3-benzoylcamphorato-\k^2^O,O']copper(II)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.520(2)
_cell_length_b                   11.079(2)
_cell_length_c                   12.169(2)
_cell_measurement_reflns_used    45
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      6.0
_cell_volume                     1406.2(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f? \w?'
_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  0.0919
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42111
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         3.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe, 1999)'
_exptl_crystal_colour            'olive green'
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.689
_refine_ls_abs_structure_details 'Flack (1983), 3226 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.006(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6888
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.6865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                6311
_reflns_number_total             6888
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2041.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '513-515' was changed to '514.0(10)'
- the average value was taken and precision was estimated.

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

The following automatic conversions were performed:

'_chemical_melting_point' value '513-515' was changed to '514.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1406.1(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2209957
_cod_database_fobs_code          2209957