Assembly of [CunIn]-based coordination polymers from cracking the 3D framework of bulk CuI via flexible N-heterocyclic ligands
Li, Ling-Ling; Li, Hong-Xi; Ren, Zhi-Gang; Liu, Dong; Chen, Yang; Zhang, Yong; Lang, Jian-Ping; Dalton Transactions  (2009) 8567–8573; doi:10.1039/b908697h

data_7002491
_publ_section_title
;
 Assembly of [CunIn]-based coordination polymers from cracking the 3D
 framework of bulk CuI via flexible N-heterocyclic ligands
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8567
_journal_page_last               8573
_journal_paper_doi               10.1039/b908697h
_journal_year                    2009
_chemical_formula_moiety         'C8 H8 Cu I N3'
_chemical_formula_sum            'C8 H8 Cu I N3'
_chemical_formula_weight         336.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :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            8
_cell_length_a                   13.4355(19)
_cell_length_b                   13.4355(19)
_cell_length_c                   10.724(2)
_cell_measurement_reflns_used    3555
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.0324
_cell_volume                     1935.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0930
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4684
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.399
_exptl_absorpt_correction_T_max  0.1732
_exptl_absorpt_correction_T_min  0.1552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.423
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1145
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+148.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2308
_refine_ls_wR_factor_ref         0.2428
_reflns_number_gt                1538
_reflns_number_total             2214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B908697H.txt
_cod_data_source_block           '[Cu4(m3-I)4(bbbt)2]n'
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1935.9(5)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               7002491