#------------------------------------------------------------------------------
#$Date: 2021-11-06 19:51:57 +0100 (Sat 06 de Nov de 2021) $
#$Revision: 270374 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/90/7129000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129000
loop_
_publ_author_name
'Kloß, Simon D'
'Attfield, J. Paul'
_publ_section_title
;
 Low-dimensional magnetism in calcium nitridonickelate(II)
 Ca₂NiN₂.
;
_journal_issue                   80
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10427
_journal_page_last               10430
_journal_paper_doi               10.1039/d1cc04001d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'Ca2 N2 Ni'
_chemical_formula_weight         166.86
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      139
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     'Charge flipping'
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.57206(2)
_cell_length_b                   3.57206(2)
_cell_length_c                   12.19453(10)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      59.60
_cell_measurement_theta_min      7.26
_cell_volume                     155.5975(18)
_computing_cell_refinement       Topas6
_computing_structure_refinement  Topas6
_computing_structure_solution    Topas6
_diffrn_ambient_temperature      297
_diffrn_detector                 Si-strip
_diffrn_detector_type            'Dectris Mythen 1K'
_diffrn_measurement_device_type  'Stoe Stadi P'
_diffrn_measurement_method       '2theta scans'
_diffrn_radiation_monochromator  'Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.540596
_diffrn_reflns_number            51
_diffrn_reflns_theta_max         59.60
_diffrn_reflns_theta_min         7.26
_exptl_absorpt_coefficient_mu    35.585
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
'absorption correction as implemented in Topas V6'
_exptl_crystal_density_diffrn    3.561
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             164
_pd_char_colour                  black
_pd_instr_location               ' laboratory'
_pd_meas_2theta_range_inc        1
_pd_meas_2theta_range_max        120.56
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        7705
_pd_meas_scan_method             step
_pd_prep_temperature             297
_pd_proc_ls_background_function  'shifted Chebyshev'
_pd_proc_ls_pref_orient_corr     ' -'
_pd_proc_ls_profile_function     'fundamental paramters'
_pd_proc_ls_prof_R_factor        3.72
_pd_proc_ls_prof_wR_expected     3.84
_pd_proc_ls_prof_wR_factor       5.04
_pd_spec_mounting                ' Capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              30
_pd_spec_size_equat              0.28
_refine_ls_goodness_of_fit_all   1.31
_refine_ls_number_parameters     12
_refine_ls_number_reflns         51
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.99
_refine_ls_shift/su_max          0.0001
_reflns_number_total             51
_cod_data_source_file            d1cc04001d2.cif
_cod_data_source_block           Ca2NiN2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'Difmap' was changed
to 'difmap' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7129000.cif.
;
_cod_original_cell_volume        155.598(2)
_cod_database_code               7129000
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 x,-y,-z
6 y,x,-z
7 -x,y,-z
8 -y,-x,-z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 -x,y,z
14 -y,-x,z
15 x,-y,z
16 y,x,z
17 1/2+x,1/2+y,1/2+z
18 1/2-y,1/2+x,1/2+z
19 1/2-x,1/2-y,1/2+z
20 1/2+y,1/2-x,1/2+z
21 1/2+x,1/2-y,1/2-z
22 1/2+y,1/2+x,1/2-z
23 1/2-x,1/2+y,1/2-z
24 1/2-y,1/2-x,1/2-z
25 1/2-x,1/2-y,1/2-z
26 1/2+y,1/2-x,1/2-z
27 1/2+x,1/2+y,1/2-z
28 1/2-y,1/2+x,1/2-z
29 1/2-x,1/2+y,1/2+z
30 1/2-y,1/2-x,1/2+z
31 1/2+x,1/2-y,1/2+z
32 1/2+y,1/2+x,1/2+z
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 0.0208(5) 0.0208(5) 0.0196(8) 0.0000 0.0000 0.0000
Ca1 0.0195(3) 0.0195(3) 0.0132(6) 0.0000 0.0000 0.0000
N1 0.0148(10) 0.0148(10) 0.032(2) 0.0000 0.0000 0.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni Uani 0.00000 0.00000 0.00000 1.000 0.0204(4) . . . .
Ca1 Ca Uani 0.00000 0.00000 0.34681(5) 1.000 0.0174(2) . . . .
N1 N Uani 0.00000 0.00000 0.14331(17) 1.000 0.0205(8) . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.3641 1.2855 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 ' 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N1 180.00 . . 5_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 1.748(2) . . yes
Ni1 N1 1.748(2) . 5_555 yes
