Effect of anions on architectures of transition metal complexes with 1,4-bis(1,2,4-triazol-1-yl)butane
Li, Xia; Gu, Ya-Kun; Deng, Xue-Bin; Zhao, Kai; Jin, Lin-Pei; CrystEngComm 13 (2011) 6665–; doi:10.1039/c1ce05491k

data_7206629
_publ_contact_author
;
Yakun Gu
Department of Chemistry
Capital Normal University
Beijing 100048
P. R. China
;
_publ_section_title
;
 Effect of anions on architectures of transition metal complexes with
 1,4-bis(1,2,4-triazol-1-yl)butane
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6665
_journal_paper_doi               10.1039/c1ce05491k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         '2(C4 H9 Co0.5 N3 O3.5 S0.5)'
_chemical_formula_sum            'C8 H18 Co N6 O7 S'
_chemical_formula_weight         401.27
_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                   8.5182(11)
_cell_length_b                   17.061(2)
_cell_length_c                   10.5318(14)
_cell_measurement_reflns_used    1262
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.947
_cell_measurement_theta_min      2.273
_cell_volume                     1530.6(3)
_computing_data_reduction        'SAINT v7.34A (Bruker, 200?)'
_computing_molecular_graphics
;
_computing_publication_material
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO K\a'
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_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8798
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.27
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.799256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2004/1 (Bruker,2004) was used for absorption correction.
R(int) was 0.0541 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.799256.
The \l/2 correction factor is 0.0015
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
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_refine_diff_density_max         0.676
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1831
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0374P)^2^+0.6308P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0855
_reflns_number_gt                1444
_reflns_number_total             1831
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05491k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:
data name '_pub1_contact_author' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_cell_volume        1530.6(4)
_cod_database_code               7206629