1D Helical Polymeric Chain with a Pseudo-53Screw Axis Formed by Cuprophilicity. Synthesis and Crystal Structure of Copper(I) Pivalate
Sugiura, Tetsuya; Yoshikawa, Hirofumi; Awaga, Kunio; Inorganic Chemistry 45 (2006) 7584–7586; doi:10.1021/ic060989b

data_4332874
_publ_section_title
;
 1D Helical Polymeric Chain with a Pseudo-53Screw Axis Formed by
 Cuprophilicity. Synthesis and Crystal Structure of Copper(I) Pivalate
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7584
_journal_page_last               7586
_journal_paper_doi               10.1021/ic060989b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C93.3 H192.3 Cu16 O43.15'
_chemical_formula_weight         3021.56
_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                104.262(4)
_cell_angle_beta                 95.862(4)
_cell_angle_gamma                110.846(7)
_cell_formula_units_Z            2
_cell_length_a                   14.726(7)
_cell_length_b                   18.861(9)
_cell_length_c                   27.498(12)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0043
_cell_volume                     6764(5)
_computing_molecular_graphics    'ORTEP 3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury CCD diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            44570
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3123
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.938
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         23345
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0723
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+25.9164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1759
_refine_ls_wR_factor_ref         0.1971
_reflns_number_gt                17057
_reflns_number_total             23345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060989bsup2.cif
_cod_data_source_block           cu16cluster
_cod_depositor_comments
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The following automatic conversions were performed:

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332874