#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:21:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179626 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/90/4509073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509073
loop_
_publ_author_name
'Keene, Tony D.'
'Hursthouse, Michael B.'
'Price, Daniel J.'
_publ_section_title
;
 Two-Dimensional Metal−Organic Frameworks: A System with Competing
 Chelating Ligands
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2604
_journal_paper_doi               10.1021/cg800769z
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C4 H8 N2 Ni O4'
_chemical_formula_sum            'C4 H8 N2 Ni O4'
_chemical_formula_weight         206.83
_chemical_melting_point          ?
_chemical_name_common            'Nickel(II) ethylenediamine oxalate'
_chemical_name_systematic
;
 Nickel(II) ethylenediamine oxalate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 108.185(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.571(5)
_cell_length_b                   8.345(5)
_cell_length_c                   5.397(5)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     324.0(4)
_computing_cell_refinement
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1998)'
_computing_structure_refinement
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
 1999, 32, 837-838
;
_computing_structure_solution
;SHELXS-97 (Sheldrick, 1997a) in WINGX (L.J. Farrugia, J. Appl. Cryst.,
 1999, 32, 837-838
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1601
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    2.957
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.5590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0207
_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/[σ²(Fo²)+(0.0203P)²+0.4020P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                384
_reflns_number_total             388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800769zsup1.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4509073
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 1.0000 1.0000 0.0000 0.01244(16) Uani 1 4 d S
O1 O 1.00223(15) 0.83825(14) 0.2940(2) 0.0142(3) Uani 1 1 d .
N1 N 0.7056(3) 1.0000 -0.1334(4) 0.0147(4) Uani 1 2 d S
H1A H 0.6675 1.0887 -0.2377 0.018 Uiso 1.00 1 calc PR
C2 C 0.6051(3) 1.0000 0.0613(5) 0.0161(5) Uani 1 2 d S
H2A H 0.6422 1.0958 0.1737 0.019 Uiso 1.00 1 calc PR
C1 C 1.0000 0.9067(3) 0.5000 0.0128(5) Uani 1 2 d S
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.0102(2) 0.0167(2) 0.0105(3) 0.000 0.00341(16) 0.000
O1 0.0150(6) 0.0170(6) 0.0110(6) -0.0004(4) 0.0045(5) 0.0001(4)
N1 0.0100(9) 0.0199(10) 0.0148(10) 0.000 0.0051(8) 0.000
C2 0.0113(11) 0.0212(12) 0.0154(13) 0.000 0.0037(9) 0.000
C1 0.0083(9) 0.0161(12) 0.0128(12) 0.000 0.0016(8) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ni1 O1 180.0 6_575 2_755
O1 Ni1 O1 80.96(9) 6_575 .
O1 Ni1 O1 99.04(9) 2_755 .
O1 Ni1 O1 99.04(9) 6_575 5_775
O1 Ni1 O1 80.96(9) 2_755 5_775
O1 Ni1 O1 180.00(5) . 5_775
O1 Ni1 N1 89.06(5) 6_575 5_775
O1 Ni1 N1 90.94(5) 2_755 5_775
O1 Ni1 N1 89.06(5) . 5_775
O1 Ni1 N1 90.94(5) 5_775 5_775
O1 Ni1 N1 90.94(5) 6_575 .
O1 Ni1 N1 89.06(5) 2_755 .
O1 Ni1 N1 90.94(5) . .
O1 Ni1 N1 89.06(5) 5_775 .
N1 Ni1 N1 180.0 5_775 .
C1 O1 Ni1 112.44(13) . .
C2 N1 Ni1 118.64(15) . .
C2 N1 H1A 107.7 . .
Ni1 N1 H1A 107.7 . .
N1 C2 C2 113.0(3) . 5_675
N1 C2 H2A 109.0 . .
C2 C2 H2A 109.0 5_675 .
O1 C1 O1 125.9(2) . 2_756
O1 C1 C1 117.07(11) . 5_776
O1 C1 C1 117.07(11) 2_756 5_776
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.0793(17) 6_575
Ni1 O1 2.0793(17) 2_755
Ni1 O1 2.0793(17) .
Ni1 O1 2.0793(17) 5_775
Ni1 N1 2.118(2) 5_775
Ni1 N1 2.118(2) .
O1 C1 1.2545(19) .
N1 C2 1.477(3) .
N1 H1A 0.9200 .
C2 C2 1.521(4) 5_675
C2 H2A 0.9900 .
C1 O1 1.2545(19) 2_756
C1 C1 1.558(5) 5_776
