<i>meso</i>-(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,7-diene)nickel(II) bis[dioxalato(1,10-phenanthroline)chromate(III)] octahydrate
Wang, Wen-Bo; Yang, Li-Xin; Lin, Yang; Acta Crystallographica Section E 63 (2007) m815–m817; doi:10.1107/S1600536807007209

data_2212568
_publ_section_title
;<i>meso</i>-(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-1,7-diene)nickel(II)
 bis[dioxalato(1,10-phenanthroline)chromate(III)] octahydrate
;
_journal_coeditor_code           HB2286
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m815
_journal_page_last               m817
_journal_paper_doi               10.1107/S1600536807007209
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ni (C16 H32 N4)] [Cr (C2 O4)2 (C12 H8 N2)]2, 8H2 O'
_chemical_formula_moiety
'C16 H32 N4 Ni 2+, 2(C16 H8 Cr N2 O8 -), 8(H2 O)'
_chemical_formula_sum            'C48 H64 Cr2 N8 Ni O24'
_chemical_formula_weight         1299.78
_chemical_name_systematic
;
meso-(5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradeca-
1,7-diene)nickel(II) bis[dioxalato(1,10-phenanthroline)chromate(III)]
octahydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.6830(10)
_cell_angle_beta                 80.8910(10)
_cell_angle_gamma                76.6690(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8465(8)
_cell_length_b                   11.5280(9)
_cell_length_c                   12.8997(10)
_cell_measurement_reflns_used    4761
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      2.54
_cell_volume                     1382.80(19)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD'
_diffrn_measurement_method       \w
_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  0.0095
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7629
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0438P)^2^+1.3721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                4518
_reflns_number_total             5064
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2286.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               2212568
_cod_database_fobs_code          2212568