Crystal structure of tetra-m3-iodo-tetrakis[(nicotine)copper(I)], Cu4I4(C10H14N2)4
Zheng-Jing Jiang; Yu Zhang; Guo-Dong Tang; Jian-Ying Zhao; Lu-De Lu; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 466–; doi:

data_8102484
_publ_section_title
;
 Crystal structure of tetra-m3-iodo-tetrakis[(nicotine)copper(I)],
 Cu4I4(C10H14N2)4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              466
_journal_volume                  224
_journal_year                    2009
_chemical_absolute_configuration trans
_chemical_formula_moiety         'C40 H56 Cu4 I4 N8'
_chemical_formula_sum            'C40 H56 Cu4 I4 N8'
_chemical_formula_weight         1410.69
_chemical_name_systematic
; 
tetrakis-<i>\m</i>~3~-iodido-
tetrakis[(nicotine)copper(I)]
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3880(2)
_cell_length_b                   14.7605(3)
_cell_length_c                   12.3126(2)
_cell_measurement_reflns_used    4625
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.13
_cell_volume                     2433.14(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Aepex II CCD '
_diffrn_measurement_method       'phi and omega 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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13592
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    4.298
_exptl_absorpt_correction_T_max  0.548
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            LIGHT-YELLOW
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.363
_refine_diff_density_min         -1.090
_refine_diff_density_rms         0.156
_refine_ls_abs_structure_details 'Flack (1983), 1909 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0600P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                3903
_reflns_number_total             4625
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2673.cff
_cod_data_source_block           1
_cod_database_code               8102484