Synthesis and Characterization of a Novel Class of Dicopper(I) Bis(carboxylate)-Bridged Complexes
Daniel D. LeCloux; Inorganic Chemistry 36 (1997) 4035–4046; doi:10.1021/ic970302a

data_4323570
_publ_section_title
;
 Synthesis and Characterization of a Novel Class of Dicopper(I)
 Bis(carboxylate)-Bridged Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4035
_journal_page_last               4046
_journal_paper_doi               10.1021/ic970302a
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C66 H77.5 Cl0.5 Cu2 N5 O9'
_chemical_formula_weight         1229.64
_chemical_name_systematic
; 
 ? 
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.96
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.5777(3)
_cell_length_b                   12.3411(2)
_cell_length_c                   23.6382(4)
_cell_measurement_temperature    188(2)
_cell_volume                     6190.76(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0580
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35986
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   emperical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             2588
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.240
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         14148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.164
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_obs          0.0800
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1348P)^2^+5.7298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2497
_refine_ls_wR_factor_obs         0.2165
_reflns_number_observed          8708
_reflns_number_total             14149
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970302a_5.cif
_cod_data_source_block           '[Cu2(XDK)(m-ArNC)(ArNC)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1348P)^2^+5.7298P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1348P)^2^+5.7298P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6190.8(2)
_cod_original_formula_sum        'C66 H77.50 Cl0.50 Cu2 N5 O9'
_cod_database_code               4323570