Multidimensional Transition Metal Complexes Based on 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear Complexes to Layered Materials.
Liu, Bing; Fernandes, José A; Tomé, João P C; Paz, Filipe A Almeida; Cunha-Silva, Luís; Molecules (Basel, Switzerland) 20 (2015) 12341–12363; doi:10.3390/molecules200712341

data_1529357
_publ_section_title
;
 Multidimensional Transition Metal Complexes Based on
 3-Amino-1H-1,2,4-triazole-5-carboxylic Acid: From Discrete Mononuclear
 Complexes to Layered Materials.
;
_journal_issue                   7
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              12341
_journal_page_last               12363
_journal_paper_doi               10.3390/molecules200712341
_journal_volume                  20
_journal_year                    2015
_chemical_formula_moiety         'C6 H10 Mn N8 O6, 2(H2 O)'
_chemical_formula_sum            'C6 H14 Mn N8 O8'
_chemical_formula_weight         381.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             '22 June 2015'
_audit_creation_method           'SHELXL-2014/7, manual editing plus enCIFer'
_cell_angle_alpha                90.532(10)
_cell_angle_beta                 102.774(11)
_cell_angle_gamma                109.139(10)
_cell_formula_units_Z            1
_cell_length_a                   5.2482(9)
_cell_length_b                   6.5330(11)
_cell_length_c                   10.6128(18)
_cell_measurement_reflns_used    1685
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      3.31
_cell_volume                     333.93(10)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_data_collection       'APEX2 2012.4 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2012)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 Kappa CCD APEX II'
_diffrn_measurement_method       '\w / \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4790
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.953
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS V2012/1 (Bruker AXS Inc.) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_description       Block
_exptl_crystal_F_000             195
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.971
_exptl_transmission_factor_min   0.951
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1519
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0133P)^2^+0.4447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1372
_reflns_number_total             1519
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            comp_2.cif
_cod_data_source_block           comp_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_space_group_crystal_system' value 'Triclinic' changed to
'triclinic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/MDPI/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/MDPI/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 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               1529357
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.969
_shelx_res_checksum              34842
_shelx_hkl_checksum              73849