#------------------------------------------------------------------------------
#$Date: 2021-04-08 12:43:29 +0300 (Thu, 08 Apr 2021) $
#$Revision: 263984 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561579.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_1561579
loop_
_publ_author_name
'Greenfield, Joshua T.'
'Ovidiu Garlea, V.'
'Kamali, Saeed'
'Chen, Michael'
'Kovnir, Kirill'
_publ_section_title
;
 Synthesis, crystal growth, structural and magnetic characterization of
 NH4MCl2(HCOO), M=(Fe, Co, Ni)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              222
_journal_page_last               229
_journal_paper_doi               10.1016/j.jssc.2015.09.016
_journal_volume                  236
_journal_year                    2016
_chemical_formula_sum            'C H5 Cl2 N Ni O2'
_chemical_formula_weight         192.67
_chemical_name_common            NH4NiCl2(HCOO)
_chemical_name_systematic        NH4NiCl2(HCOO)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           manual
_cell_angle_alpha                90
_cell_angle_beta                 107.68(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5980(15)
_cell_length_b                   11.336(2)
_cell_length_c                   6.7530(14)
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      32.036
_cell_measurement_theta_min      3.339
_cell_volume                     554.2(2)
_computing_cell_refinement       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.30A (Bruker, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-2013/1 (Bruker, 2013)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.036
_diffrn_reflns_theta_min         3.339
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS 2008/1 (Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.042
_refine_diff_density_max         0.319
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+0.6686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0386
_refine_ls_wR_factor_ref         0.0394
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                889
_reflns_number_total             941
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2016-236-222.cif
_cod_data_source_block           MC168_twin4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1561579
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.0000 0.0000 0.0000 0.00597(6) Uani 1 2 d S . P . .
Cl1 Cl -0.22880(3) -0.04319(2) 0.17239(4) 0.00797(7) Uani 1 1 d . . . . .
N1 N 0.0000 0.32387(13) -0.2500 0.0102(2) Uani 1 2 d S T P . .
O1 O 0.00879(12) 0.17315(7) 0.08574(12) 0.00957(16) Uani 1 1 d . . . . .
C1 C 0.0000 0.22251(14) 0.2500 0.0091(3) Uani 1 2 d S T P . .
H1 H 0.0000 0.308(2) 0.2500 0.017(6) Uiso 1 2 d S . P . .
H2B H 0.099(3) 0.369(2) -0.229(3) 0.029(5) Uiso 1 1 d . . . . .
H2A H 0.017(3) 0.2785(18) -0.141(3) 0.021(5) Uiso 1 1 d . . . . .
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'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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 5 .
O1 Ni1 Cl1 89.01(3) 5 6
O1 Ni1 Cl1 90.99(3) . 6
O1 Ni1 Cl1 90.99(3) 5 2
O1 Ni1 Cl1 89.01(3) . 2
Cl1 Ni1 Cl1 180.000(15) 6 2
O1 Ni1 Cl1 88.59(3) 5 .
O1 Ni1 Cl1 91.41(3) . .
Cl1 Ni1 Cl1 93.41(2) 6 .
Cl1 Ni1 Cl1 86.59(2) 2 .
O1 Ni1 Cl1 91.41(3) 5 5
O1 Ni1 Cl1 88.59(3) . 5
Cl1 Ni1 Cl1 86.59(2) 6 5
Cl1 Ni1 Cl1 93.41(2) 2 5
Cl1 Ni1 Cl1 179.999(12) . 5
Ni1 Cl1 Ni1 88.70(2) 2 .
C1 O1 Ni1 132.02(9) . .
O1 C1 O1 127.37(15) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.0418(9) 5
Ni1 O1 2.0418(9) .
Ni1 Cl1 2.4124(9) 6
Ni1 Cl1 2.4124(9) 2
Ni1 Cl1 2.4180(6) .
Ni1 Cl1 2.4180(6) 5
Cl1 Ni1 2.4124(9) 2
O1 C1 1.2621(11) .
C1 O1 1.2621(11) 2
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H2A O1 0.874(19) 1.958(19) 2.8235(13) 169.9(18) .
