Magnetic Structure and Exchange Interactions in Quasi-One-Dimensional MnCl2(urea)2.
Manson, Jamie L.; Huang, Qing-Zhen; Brown, Craig M.; Lynn, Jeffrey W.; Stone, Matthew B.; Singleton, John; Xiao, Fan; Inorganic chemistry 54 (2015) 11897–11905; doi:10.1021/acs.inorgchem.5b02162

data_4344469
_publ_section_title
;
 Magnetic Structure and Exchange Interactions in Quasi-One-Dimensional
 MnCl2(urea)2.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11897
_journal_page_last               11905
_journal_paper_doi               10.1021/acs.inorgchem.5b02162
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C2 H8 Cl2 Mn N4 O2'
_chemical_formula_sum            'C2 H8 Cl2 Mn N4 O2'
_chemical_formula_weight         245.96
_chemical_name_common            (urea)2MnCl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 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            4
_cell_length_a                   9.1630(3)
_cell_length_b                   12.5772(4)
_cell_length_c                   7.3398(2)
_cell_measurement_reflns_used    2020
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.75
_cell_volume                     845.87(4)
_computing_cell_refinement       'SAINT+  v. 7.23a (Bruker, 2006)'
_computing_data_collection       'SMART v. 5.632 (Bruker, 2006)'
_computing_data_reduction        'SAINT+  v. 7.23a (Bruker, 2006)'
_computing_molecular_graphics    'XP, SHELXTL  v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL, v. 6.14 (Bruker, 2003)'
_computing_structure_refinement  'XL, SHELXTL  v. 6.14 (Bruker, 2003)'
_computing_structure_solution    'XS, SHELXTL  v. 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker/Siemens SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5136
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.75
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.150
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_correction_T_min  0.3842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2007/4 (Bruker, 2007)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.65(3)
_refine_ls_extinction_coef       0.0265(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         764
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0200
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^+0.1564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0486
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                727
_reflns_number_total             764
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic5b02162_si_001.cif
_cod_data_source_block           jlm
_cod_depositor_comments          'Adding full bibliography for 4344469.cif.'
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               4344469