data_5000317
_chemical_formula_moiety         '(C26 H35 Cl4 N4 Ni4 O8), 2(C2 H3 N)'
_chemical_formula_sum            'C28 H38 Cl4 N6 Ni4 O8'
_chemical_formula_weight         963.28
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3542(14)
_cell_length_b                   11.3542(14)
_cell_length_c                   14.401(2)
_cell_measurement_reflns_used    114
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      12.40
_cell_measurement_theta_min      9.62
_cell_volume                     1856.6(4)
_diffrn_ambient_temperature      110.15
_diffrn_measurement_device       'Picker Diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9062
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        8.8
_diffrn_standards_interval_count 200
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  .56192
_exptl_absorpt_correction_T_min  .33132
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_description       multifacetted
_exptl_crystal_F_000             984
_exptl_crystal_size_max          .57
_exptl_crystal_size_mid          .44
_exptl_crystal_size_min          .28
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0074(6)
_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_all   1.241
_refine_ls_goodness_of_fit_obs   1.254
_refine_ls_hydrogen_treatment    ?
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1601
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_obs          0.0217
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = [\s^2^(Fo^2^)+(0.04Fo^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0675
_refine_ls_wR_factor_obs         0.0625
_reflns_number_observed          6799
_reflns_number_total             8242
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_symmetry_cell_setting' value 'Tetragonal' changed to
'tetragonal' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '-163' was changed to '110.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-163' was changed
to '110.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
[\s^2^(Fo^2^)+(0.04Fo^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(Fo^2^)+(0.04Fo^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_database_code               5000317