Effect of solvent, temperature and pressure on the stability of chiral and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn, Fe, Zn).
Mączka, Mirosław; Pasińska, Katarzyna; Ptak, Maciej; Paraguassu, Waldeci; da Silva, Tercio Almeida; Sieradzki, Adam; Pikul, Adam; Physical chemistry chemical physics : PCCP 18 (2016) 31653–31663; doi:10.1039/c6cp06648h

data_7227109
_publ_section_title
;
 Effect of solvent, temperature and pressure on the stability of chiral
 and perovskite metal formate frameworks of [NH2NH3][M(HCOO)3] (M = Mn,
 Fe, Zn).
;
_journal_issue                   46
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              31653
_journal_page_last               31663
_journal_paper_doi               10.1039/c6cp06648h
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C12 H19 Br N7 O3 Zn, C H4 O, Br'
_chemical_formula_sum            'C13 H23 Br2 N7 O4 Zn'
_chemical_formula_weight         566.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2016-09-23 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.488(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1965(4)
_cell_length_b                   13.5143(5)
_cell_length_c                   12.9627(5)
_cell_measurement_reflns_used    5888
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      3.55
_cell_volume                     1952.43(13)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33a (release 28-03-2014 CrysAlis171 .NET)
(compiled Mar 28 2014,12:25:20)
;
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1892
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.86
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12408
_diffrn_reflns_theta_full        27.31
_diffrn_reflns_theta_max         29.45
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.387
_exptl_absorpt_correction_T_max  0.617
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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   CrysAlisPro, Agilent Technologies, Version 1.171.37.33a    
   Analytical numeric absorption correction based on crystal shape
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.9268
_exptl_crystal_description       prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.75
_refine_ls_goodness_of_fit_ref   1.65
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    68
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4681
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.0227
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                3949
_reflns_number_total             4681
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6cp06648h2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7227105--7227111.cif.'
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C13 H23 Br2 N7 O4 Zn1'
_cod_database_code               7227109
_publcif_datablock.id            {2e42d879-90b7-44d5-a162-a7a61bfa7a8e}