Structural distortions in the high-pressure polar phases of ammonium metal formates
Collings, Ines E.; Bykov, Maxim; Bykova, Elena; Tucker, Matthew G.; Petitgirard, Sylvain; Hanfland, Michael; Glazyrin, Konstantin; van Smaalen, Sander; Goodwin, Andrew L.; Dubrovinsky, Leonid; Dubrovinskaia, Natalia; CrystEngComm 18 (2016) 8849–; doi:10.1039/C6CE01891B

data_7226836
_publ_section_title
;
 Structural distortions in the high-pressure polar phases of ammonium
 metal formates
;
_journal_issue                   46
_journal_name_full               CrystEngComm
_journal_page_first              8849
_journal_paper_doi               10.1039/C6CE01891B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C3 H7 Fe N O6'
_chemical_formula_weight         208.9
_chemical_name_systematic        'ammonium iron formate'
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_update_record
;
2016-08-29 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.64(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.668(6)
_cell_length_b                   8.298(4)
_cell_length_c                   7.393(6)
_cell_measurement_reflns_used    859
_cell_measurement_temperature    293
_cell_measurement_theta_max      9.28
_cell_measurement_theta_min      1.72
_cell_volume                     365.6(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  JANA2006
_computing_structure_solution    'superflip in JANA'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'P02.2 Beamline, DESY'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.2903
_diffrn_reflns_av_R_equivalents  0.1405
_diffrn_reflns_av_unetI/netI     0.1338
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4154
_diffrn_reflns_theta_full        9.29
_diffrn_reflns_theta_max         9.29
_diffrn_reflns_theta_min         1.61
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.8978
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details
'  567 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.31
_refine_ls_goodness_of_fit_ref   2.44
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    21
_refine_ls_number_parameters     46
_refine_ls_number_reflns         3250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.1431
_refine_ls_shift/su_max          0.0335
_refine_ls_shift/su_mean         0.0071
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                1549
_reflns_number_total             3250
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6ce01891b2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226831--7226836.cif.
;
_cod_original_formula_sum        'C3 H7 Fe1 N1 O6'
_cod_database_code               7226836