A new 3-D two-fold interpenetrated framework with sqp net based on Cu6I6 and Cu8I8 cluster nodes
Hou, Qin; Yu, Jie-Hui; Xu, Jia-Ning; Yang, Qing-Feng; Xu, Ji-Qing; CrystEngComm 11 (2009) 2452–; doi:10.1039/b902936m

data_7201003
_publ_section_title
;
 A new 3-D two-fold interpenetrated framework with sqp net based on
 Cu6I6 and Cu8I8 cluster nodes
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2452
_journal_paper_doi               10.1039/b902936m
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C35 H65 Cu14 I14 N11'
_chemical_formula_weight         3306.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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            4
_cell_length_a                   15.017(3)
_cell_length_b                   17.685(4)
_cell_length_c                   27.129(5)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.00
_cell_volume                     7205(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49958
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    10.071
_exptl_absorpt_correction_T_max  0.5000
_exptl_absorpt_correction_T_min  0.0772
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.048
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.114
_refine_diff_density_max         2.196
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         8375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+29.4850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                6390
_reflns_number_total             8375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902936m.txt
_cod_data_source_block           1
_cod_original_cell_volume        7205(2)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7201003