Chemistry of the copper(I)–water bond. Some new observations
Naskar, Jnan P.; Chowdhury, Shubhamoy; Drew, Michael G. B.; Datta, Dipankar; New Journal of Chemistry 26 (2002) 170–; doi:10.1039/b105443k

data_7050681
_publ_section_title
;
 Chemistry of the copper(I)--water bond. Some new observations
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              170
_journal_paper_doi               10.1039/b105443k
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C40 H28 Cl Cu N4 O4'
_chemical_formula_weight         727.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   '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                78.445(10)
_cell_angle_beta                 74.361(10)
_cell_angle_gamma                73.854(10)
_cell_formula_units_Z            2
_cell_length_a                   11.052(14)
_cell_length_b                   11.696(14)
_cell_length_c                   14.049(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1664(4)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5463
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   'DIFABS(Walker and Stuart, 1983)'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.0007(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         5463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1744P)^2^+5.6707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3027
_refine_ls_wR_factor_ref         0.3402
_reflns_number_gt                3383
_reflns_number_total             5463
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            b105443k.txt
_cod_data_source_block           3a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1744P)^2^+5.6707P] 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^)+(0.1744P)^2^+5.6707P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050681