Mixed-anion complexes with a bipyrazolyl ligand. A new entry to a realm of three-dimensional five-connected coordination topologiesElectronic supplementary information (ESI) available: crystal structure determination and refinement details for 1â€“4. See http://www.rsc.org/suppdata/cc/b1/b110599j/
Ponomarova, Vira V.; Komarchuk, Vasiliy V.; Boldog, Ishtvan; Chernega, Alexander N.; Sieler, Joachim; Domasevitch, Konstantin V.; Chemical Communications  (2002) 436–; doi:10.1039/b110599j

data_7114355
_publ_section_title
;
 Mixed-anion complexes with a bipyrazolyl ligand. A new entry to a realm
 of three-dimensional five-connected coordination topologiesElectronic
 supplementary information (ESI) available: crystal structure
 determination and refinement details for 1\^a&#x20AC;&#x201C;4. See
 http://www.rsc.org/suppdata/cc/b1/b110599j/
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_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              436
_journal_paper_doi               10.1039/b110599j
_journal_year                    2002
_chemical_formula_sum            'C46 H66 Cl6 N18 Ni2 O6 S3'
_chemical_formula_weight         1393.47
_chemical_name_systematic
;
Tetrakis(3,3',5,5'-Tetramethyl-4,4'-bipyrazolyl)
Sulfato Bis(thiocyanato) Dinickel(II), Bis(methanol)
Bis(chloroform) Solvate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6250(14)
_cell_length_b                   21.376(2)
_cell_length_c                   22.072(2)
_cell_measurement_temperature    223(2)
_cell_volume                     6428.4(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'SMART CCD Siemens'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            59185
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.991
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       prism
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.490(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         14258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.585
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_obs          0.0496
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0499P)^2^+8.5034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1762
_refine_ls_wR_factor_obs         0.1149
_reflns_number_observed          12729
_reflns_number_total             15614
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110599j.txt
_cod_data_source_block           c1066
_cod_depositor_comments
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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^)+(0.0499P)^2^+8.5034P] 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^)+(0.0499P)^2^+8.5034P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6428.5(12)
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7114355