Copolymerization of Fe4Cu2C(CO)12 moieties with bidentate N-ligands: synthesis and crystal structure of the [Fe4Cu2(μ6-C)(CO)12(μ-bipy)]4·8THF square tetramer and the infinite [Fe4Cu2(μ6-C)(CO)12(μ-L‒L)]∞zigzag chains
Femoni, Cristina; Della Pergola, Roberto; Iapalucci, Maria Carmela; Kaswalder, Francesco; Riccò, Mauro; Zacchini, Stefano; Dalton Transactions  (2009) 1509–1511; doi:10.1039/b821639h

data_7000600
_publ_section_title
;
 Copolymerization of Fe4Cu2C(CO)12 moieties with bidentate N-ligands:
 synthesis and crystal structure of the
 [Fe4Cu2(\m6-C)(CO)12(\m-bipy)]4&#x00B7;8THF square tetramer and the
 infinite [Fe4Cu2(\m6-C)(CO)12(\m-L--L)]\\infty zigzag chains
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1509
_journal_page_last               1511
_journal_paper_doi               10.1039/b821639h
_journal_year                    2009
_chemical_formula_sum            'C23 H8 Cu2 Fe4 N2 O12'
_chemical_formula_weight         854.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 100.3080(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8908(8)
_cell_length_b                   12.4231(7)
_cell_length_c                   17.3878(10)
_cell_measurement_reflns_used    4950
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.4395
_cell_measurement_theta_min      2.295
_cell_volume                     2739.6(3)
_computing_cell_refinement       'BRUKER AXS PROGRAMS'
_computing_data_collection       'BRUKER AXS PROGRAMS'
_computing_data_reduction        'BRUKER AXS PROGRAMS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA 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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15467
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    3.653
_exptl_absorpt_correction_T_max  0.8384
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISMATIC
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3160
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0264P)^2^+0.8705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                2203
_reflns_number_total             3160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821639h.txt
_cod_data_source_block           prova
_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.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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 
;
_cod_original_sg_symbol_H-M      C2/C
_cod_database_code               7000600