Synthesis, crystal growth, structural and magnetic characterization of NH4MCl2(HCOO), M=(Fe, Co, Ni)
Greenfield, Joshua T.; Ovidiu Garlea, V.; Kamali, Saeed; Chen, Michael; Kovnir, Kirill; Journal of Solid State Chemistry 236 (2016) 222–229; doi:10.1016/j.jssc.2015.09.016

data_1561579
_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 \w 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/[\s^2^(Fo^2^)+0.6686P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              13281
_shelx_hkl_checksum              25243