Probing ferroic transitions in a multiferroic framework family: a neutron diffraction study of the ammonium transition metal formates.
Lawler, James M. M.; Manuel, Pascal; Thompson, Amber L.; Saines, Paul J.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 11613–11620; doi:10.1039/c5dt00733j

data_7035274
_publ_section_title
;
 Probing ferroic transitions in a multiferroic framework family: a neutron
 diffraction study of the ammonium transition metal formates.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11613
_journal_page_last               11620
_journal_paper_doi               10.1039/c5dt00733j
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C3 H7 Mn1 N1 O6'
_chemical_formula_sum            'C3 H7 Mn N O6'
_chemical_formula_weight         208.02
_chemical_melting_point          ?
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2015-02-06
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2015-02-10 deposited with the CCDC.
2015-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.65088(13)
_cell_length_b                   12.65088(13)
_cell_length_c                   8.54951(9)
_cell_measurement_reflns_used    7771
_cell_measurement_temperature    30
_cell_measurement_theta_max      32
_cell_measurement_theta_min      3
_cell_volume                     1184.99(2)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Refinement of known structure'
_diffrn_ambient_temperature      30
_diffrn_detector                 CCD
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'CrystalLogic Kappa (3 circle)'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26983
_diffrn_reflns_theta_full        30.510
_diffrn_reflns_theta_max         31.782
_diffrn_reflns_theta_min         1.802
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             630.000
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_details 'Flack (1983), 1333 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9457
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2863
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.0059250
_refine_ls_shift/su_mean         0.0004463
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.166E+04 0.266E+04 0.165E+04 689. 169. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0744
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0744
_reflns_limit_h_max              0
_reflns_limit_h_min              -16
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              -12
_reflns_number_gt                2736
_reflns_number_total             2878
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.48
_oxford_diffrn_Wilson_scale      0.04
_oxford_refine_ls_r_factor_ref   0.0388
_oxford_refine_ls_scale          4.98(7)
_oxford_reflns_number_all        2863
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 002jmml13
_cod_data_source_file            c5dt00733j2.cif
_cod_data_source_block           Mn-Formate
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035273--7035275.cif.
;
_cod_original_cell_volume        1184.987(12)
_cod_original_sg_symbol_H-M      'P 63 '
_cod_original_formula_sum        'C3 H7 Mn1 N1 O6'
_cod_database_code               7035274