Supermolecular coordination isomers: synthesis and crystal structures of four new one-dimensional copper(i) coordination polymers with 1,3-dithiane
Knaust, Jacqueline M.; Keller, Steven W.; CrystEngComm 5 (2003) 459–; doi:10.1039/b310360a

data_7216307
_publ_section_title
;
 Supermolecular coordination isomers: synthesis and crystal structures of
 four new one-dimensional copper(i) coordination polymers with
 1,3-dithiane
;
_journal_issue                   81
_journal_name_full               CrystEngComm
_journal_page_first              459
_journal_paper_doi               10.1039/b310360a
_journal_volume                  5
_journal_year                    2003
_chemical_formula_sum            'C16 H28 B2 Cu2 F8 N4 S4'
_chemical_formula_weight         705.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 93.88(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.671(2)
_cell_length_b                   16.939(8)
_cell_length_c                   12.941(4)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.251
_cell_measurement_theta_min      2.8755
_cell_volume                     1459.0(9)
_computing_cell_refinement       'Smart (Bruker 1998)'
_computing_data_collection       'Smart (Bruker 1998)'
_computing_data_reduction        'Saint (Bruker 1998)'
_computing_molecular_graphics    'ORTEP-III (Burnett & Johnson, 1996)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3663
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.832046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Data were collected for decay and absorption using the program SADABS
based on the method of R.H. Blessing (Acta Cryst. A51, 33-38, 1995).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             712
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         2917
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0721P)^2^+0.1233P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                2609
_reflns_number_total             2917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b310360a.txt
_cod_data_source_block           d:\jackie\sulfur\196b\work\196b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        'Cu2 C16 H28 N4 S4 B2  F8'
_cod_database_code               7216307