Homoleptic Cobalt and Copper Phenolate A2[M(OAr)4] Compounds: The Effect of Phenoxide Fluorination
Marisa C. Buzzeo; Amber H. Iqbal; Charli M. Long; David Millar; Sonal Patel; Matthew A. Pellow; Sahar A. Saddoughi; Abigail L. Smenton; John F. C. Turner; Jay D. Wadhawan; Richard G. Compton; James A. Golen; Arnold L. Rheingold; Linda H. Doerrer; Inorganic Chemistry 43 (2004) 7709–7725; doi:10.1021/ic0493954

data_4312107
_publ_contact_author_address
;
Barnard College, Chemistry Department
3009 Broadway
New York, NY, 10027
;
_publ_contact_author_email       ldoerrer@barnard.edu
_publ_contact_author_fax         212-854-2310
_publ_contact_author_name        'Linda H. Doerrer'
_publ_contact_author_phone       212-854-2074
_publ_section_title
;
 Homoleptic Cobalt and Copper Phenolate A2[M(OAr)4] Compounds: The Effect
 of Phenoxide Fluorination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7709
_journal_page_last               7725
_journal_paper_doi               10.1021/ic0493954
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C60 H78 Cu2 K2 O18, CH2Cl2'
_chemical_formula_sum            'C61 H80 Cl2 Cu2 K2 O18'
_chemical_formula_weight         1377.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97

Squeeze used to fit solvent CH2Cl2, calculated from program 155 e/unit cell,
from formula for 4 CH2cL2 168 e/unit cell.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.224(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.205(5)
_cell_length_b                   21.230(8)
_cell_length_c                   20.040(7)
_cell_measurement_reflns_used    7625
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.41
_cell_volume                     6467(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      218(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       'phi and 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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38465
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         11384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                8277
_reflns_number_total             11384
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0493954si20040508_091953_09.cif
_cod_data_source_block           compound6
_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 'Multi-scan' changed
to 'multi-scan' 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_cell_volume        6468(4)
_cod_database_code               4312107