Bis(1-ferrocenylbutane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>')copper(II) and bis(1,3-diferrocenylpropane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>')copper(II)
Boyd, Peter D.W.; Johns, Paul M.; Rickard, Clifton E.F.; Acta Crystallographica Section C 62 (2006) m590–m593; doi:10.1107/S0108270106041886

data_2015673
_publ_section_title
;
 Bis(1-ferrocenylbutane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>')copper(II)
 and
 bis(1,3-diferrocenylpropane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>')copper(II)
;
_journal_coeditor_code           AV3044
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m590
_journal_page_last               m593
_journal_paper_doi               10.1107/S0108270106041886
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu Fe4 (C5 H5)4 (C13 H9 O2)2]'
_chemical_formula_moiety         'C46 H38 Cu Fe4 O4'
_chemical_formula_sum            'C46 H38 Cu Fe4 O4'
_chemical_formula_weight         941.70
_chemical_name_systematic
;
Bis(1,3-diferrocenylpropane-1,3-dionateo-\k^2^O,O')copper(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.6700(10)
_cell_angle_beta                 78.6170(10)
_cell_angle_gamma                76.9870(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9182(2)
_cell_length_b                   12.88810(10)
_cell_length_c                   12.90970(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.6
_cell_volume                     1892.49(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_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_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17654
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.095
_exptl_absorpt_correction_T_max  0.803149
_exptl_absorpt_correction_T_min  0.650281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1997'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.949
_refine_diff_density_min         -1.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         7556
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0684P)^2^+0.6255P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                5859
_reflns_number_total             7556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3044.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-05-07

The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2015673
_cod_database_fobs_code          2015673