Copper(II) hexaaza macrocyclic binuclear complexes obtained from the reaction of their copper(I) derivates and molecular dioxygen.
Costas, Miquel; Ribas, Xavi; Poater, Albert; López Valbuena, Josep Maria; Xifra, Raül; Company, Anna; Duran, Miquel; Solà, Miquel; Llobet, Antoni; Corbella, Montserrat; Usón, Miguel Angel; Mahía, José; Solans, Xavier; Shan, Xiaopeng; Benet-Buchholz, Jordi; Inorganic chemistry 45 (2006) 3569–3581; doi:10.1021/ic051800j

data_4350132
_publ_section_title
;
 Copper(II) hexaaza macrocyclic binuclear complexes obtained from the
 reaction of their copper(I) derivates and molecular dioxygen.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3569
_journal_page_last               3581
_journal_paper_doi               10.1021/ic051800j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C30 H49 Cu2 F12 N7 O2 P2'
_chemical_formula_weight         956.78
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                   22.107(6)
_cell_length_b                   18.991(3)
_cell_length_c                   9.440(2)
_cell_measurement_temperature    298(2)
_cell_volume                     3963.2(15)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens CCD'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20556
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0.03
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.743323
_exptl_absorpt_correction_type   Sadabs
_exptl_crystal_colour            'Deep green'
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       Block
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.137
_refine_ls_goodness_of_fit_obs   1.153
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8887
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.159
_refine_ls_restrained_S_obs      1.182
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_obs          0.0541
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+2.2234P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1435
_refine_ls_wR_factor_obs         0.1258
_reflns_number_observed          6755
_reflns_number_total             8887
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic051800jsi20051018_120624.cif
_cod_data_source_block           x4p101a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+2.2234P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. A new data item '_refine_ls_weighting_details' was
created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+2.2234P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3962.9(15)
_cod_original_sg_symbol_H-M      Pna2(1)
_cod_database_code               4350132