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_4332873
_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            'C25 H45 Cu5 O10'
_chemical_formula_weight         823.31
_chemical_name_common            Copperpivalate
_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                92.067(4)
_cell_angle_beta                 95.692(6)
_cell_angle_gamma                101.207(7)
_cell_formula_units_Z            2
_cell_length_a                   6.353(2)
_cell_length_b                   13.136(5)
_cell_length_c                   21.035(8)
_cell_measurement_reflns_used    4172
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1680
_cell_volume                     1710.7(11)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13903
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.5757
_exptl_absorpt_correction_T_min  0.5757
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.946
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0885
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+28.5212P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2188
_refine_ls_wR_factor_ref         0.2323
_reflns_number_gt                5568
_reflns_number_total             7516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060989bsup1.cif
_cod_data_source_block           Cupivalate
_cod_original_cell_volume        1710.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4332873