<i>cis</i>-[(7<i>R</i>,14<i>R</i>)-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>](oxalato-κ^2^<i>O</i>,<i>O</i>')nickel(II) oxalic acid solvate
Ou, Guang-Chuan; Dai, Yong-Qiang; Tang, Man-Sheng; Acta Crystallographica Section E 65 (2009) m723–; doi:10.1107/S1600536809020042

data_2222248
_publ_section_title
;<i>cis</i>-[(7<i>R</i>,14<i>R</i>)-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>](oxalato-\k^2^<i>O</i>,<i>O</i>')nickel(II)
 oxalic acid solvate
;
_journal_coeditor_code           BT2961
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m723
_journal_paper_doi               10.1107/S1600536809020042
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ni (C2 O4) (C16 H36 N4)], C2 H2 O4'
_chemical_formula_moiety         'C18 H36 N4 Ni O4, C2 H2 O4'
_chemical_formula_sum            'C20 H38 N4 Ni O8'
_chemical_formula_weight         521.25
_chemical_name_systematic
;
<i>cis</i>-[(7<i>R</i>,14<i>R</i>)-5,5,7,12,12,14-Hexamethyl-1,4,8,11-
tetraazacyclotetradecane-\k^4^<i>N</i>](oxalato-
\k^2^<i>O</i>,<i>O</i>')nickel(II) oxalic acid solvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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            2
_cell_length_a                   10.1261(15)
_cell_length_b                   15.515(2)
_cell_length_c                   8.0467(11)
_cell_measurement_reflns_used    3630
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.40
_cell_volume                     1264.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5665
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.8873
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.193
_refine_ls_abs_structure_details 'Flack (1983), 1131 Friedel pairs'
_refine_ls_abs_structure_Flack   0.027(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0267P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0637
_reflns_number_gt                2435
_reflns_number_total             2740
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2961.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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 
;
_cod_database_code               2222248
_cod_database_fobs_code          2222248