Bis[μ-<i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-propanediaminato]bis(dimethylformamide)di(μ-nitrito)copper(II)dinickel(II)–Dimethylformamide (1/2)
Tahir, M. Nawaz; Ülkü, Dinçer; Atakol, Orhan; Çakırer, Orhan; Acta Crystallographica Section C 54 (1998) 468–470; doi:10.1107/S0108270197013218

data_2007147
_publ_section_title
;Bis[\m-<i>N</i>,<i>N</i>'-bis(salicylidene)-1,3-propanediaminato]bis(dimethylformamide)di(\m-nitrito)copper(II)dinickel(II)--Dimethylformamide
 (1/2)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              468
_journal_page_last               470
_journal_paper_doi               10.1107/S0108270197013218
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C46 H60 Cu N10 Ni2 O12'
_chemical_formula_sum            'C46 H60 Cu N10 Ni2 O12'
_chemical_formula_weight         1126.011
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 104.974(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0474(11)
_cell_length_b                   15.6902(12)
_cell_length_c                   15.0930(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      11.46
_cell_volume                     2527.3(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5092
_diffrn_reflns_theta_max         25.46
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.226
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.4796
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.93
_refine_ls_hydrogen_treatment    'H atoms riding (see below)'
_refine_ls_number_parameters     322
_refine_ls_number_reflns         3312
_refine_ls_R_factor_obs          .033
_refine_ls_shift/esd_max         0.00014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s(F^2^) + (0.02F)^2^ + 0.5]; w = 0 if F^2^ < 3\s(F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .040
_reflns_number_observed          3312
_reflns_number_total             4836
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bm1190.cif
_cod_data_source_block           NICUNO2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F^2^) + (0.02F)^2^ +
0.5]; w = 0 if F^2^ < 3\s(F^2^)' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s(F^2^) + (0.02F)^2^ + 0.5]; w = 0 if F^2^ <
3\s(F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2527.4(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2007147