A three-dimensional honeycomb-like network constructed with novel one-dimensional S-shaped chains via hydrogen bonding and π‒π interactions
Tong, Ming-Liang; Wu, Ying-Miao; Zheng, Shao-Liang; Chen, Xiao-Ming; Yuen, Tan; Lin, Chuan-Long; Huang, Xiaoying; Li, Jing; New Journal of Chemistry 25 (2001) 1482–1485; doi:10.1039/b107655h

data_7051228
_publ_section_title
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 A three-dimensional honeycomb-like network constructed with novel
 one-dimensional S-shaped chains via hydrogen bonding and \p--\p
 interactions
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1482
_journal_page_last               1485
_journal_paper_doi               10.1039/b107655h
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C36 H30 Cl2 Cu N6 O11'
_chemical_formula_weight         857.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.20(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.246(3)
_cell_length_b                   22.372(4)
_cell_length_c                   21.359(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7170(2)
_computing_cell_refinement       'Bruker SMART (Bruker, 1998)'
_computing_data_collection       'Bruker SMART (Bruker, 1998)'
_computing_data_reduction        'Bruker SAINT + & SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL V. 5.0 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w 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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38576
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.88
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.866322
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS (Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00005(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         14020
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                7058
_reflns_number_total             14020
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b107655h.txt
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C36 H30 Cl2 Cu1 N6 O11'
_cod_database_code               7051228