Synthesis and characterization of a flexible metal organic framework generated from Mn<sup>III</sup> and the 4,4'-bipyrazolate-ligand.
Spirkl, S.; Grzywa, M.; Volkmer, D.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 8779–8786; doi:10.1039/c8dt01185k

data_7046595
_publ_section_title
;
 Synthesis and characterization of a flexible metal organic framework
 generated from Mn<sup>III</sup> and the 4,4'-bipyrazolate-ligand.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8779
_journal_page_last               8786
_journal_paper_doi               10.1039/c8dt01185k
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C6 H5 Mn N4 O, (C4 H9 N O)'
_chemical_formula_sum            'C10 H14 Mn N5 O2'
_chemical_formula_weight         291.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-08 deposited with the CCDC.
2018-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.911(3)
_cell_length_b                   14.712(3)
_cell_length_c                   6.6415(13)
_cell_measurement_reflns_used    381
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.67
_cell_volume                     1139.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 4.4'
_computing_publication_material  Word
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.901
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1606
_diffrn_reflns_av_unetI/netI     0.1609
_diffrn_reflns_Laue_measured_fraction_full 0.901
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1808
_diffrn_reflns_point_group_measured_fraction_full 0.901
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_diffrn_reflns_theta_full        19.983
_diffrn_reflns_theta_max         19.983
_diffrn_reflns_theta_min         2.769
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.745159
_exptl_absorpt_correction_T_min  0.548498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       'block crystal'
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         510
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1899
_refine_ls_R_factor_gt           0.1269
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3122
_refine_ls_wR_factor_ref         0.3406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                264
_reflns_number_total             510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01185k2.cif
_cod_data_source_block           Mn-CFA-6
_cod_depositor_comments          'Adding full bibliography for 7046595.cif.'
_cod_database_code               7046595
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              97019
_shelx_fab_checksum              19572