Topological isomerism in coordination polymers
Blake, Alexander J.; Brooks, Neil R.; Champness, Neil R.; Crew, Marcello; Gregory, Duncan H.; Hubberstey, Peter; Schröder, Martin; Deveson, Anne; Fenske, Dieter; Hanton, Lyall R.; Chemical Communications  (2001) 1432–; doi:10.1039/b103612m

data_7114775
_publ_section_title
;
 Topological isomerism in coordination polymers
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1432
_journal_paper_doi               10.1039/b103612m
_journal_year                    2001
_chemical_formula_moiety         ' Cu4I4(NC5H4SSC5H4N).0.5EtCN'
_chemical_formula_sum            'C11.5 H10.5 Cu2 I2 N2.5 S2'
_chemical_formula_weight         628.72
_chemical_name_common            (CUI)4(bpds)
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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                   19.493(4)
_cell_length_b                   10.760(2)
_cell_length_c                   17.334(4)
_cell_measurement_temperature    193(2)
_cell_volume                     3635.7(13)
_computing_cell_refinement       'STOE_IPDS software'
_computing_data_collection       'STOE_IPDS software'
_computing_data_reduction        'STOE_IPDS software'
_computing_molecular_graphics    'SHELXTL/PC (version 5.03)(Sheldrick, 1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.808
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  STOE_IPDS
_diffrn_measurement_method       'area detector frames'
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9227
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    5.957
_exptl_absorpt_correction_T_max  0.5873
_exptl_absorpt_correction_T_min  0.5873
_exptl_absorpt_correction_type   HABITUS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         3999
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+3.1045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                3475
_reflns_number_total             3999
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103612m.txt
_cod_data_source_block           cupysi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+3.1045P] 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^)+(0.0563P)^2^+3.1045P] 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      Pccn
_cod_original_formula_sum        'C11.50 H10.50 Cu2 I2 N2.50 S2'
_cod_database_code               7114775