Site-specific metal and ligand substitutions in a microporous Mn(2+)-based metal-organic framework.
Huxley, Michael; Coghlan, Campbell J.; Burgun, Alexandre; Tarzia, Andrew; Sumida, Kenji; Sumby, Christopher J.; Doonan, Christian J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4431–4438; doi:10.1039/c5dt05023e

data_7038413
_publ_section_title
;
 Site-specific metal and ligand substitutions in a microporous
 Mn(2+)-based metal-organic framework.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4431
_journal_page_last               4438
_journal_paper_doi               10.1039/c5dt05023e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C75 H66 Cl0.8 Fe0.95 Mn2.45 N12 O13.2'
_chemical_formula_weight         1562.61
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-09 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.66(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.345(3)
_cell_length_b                   33.257(7)
_cell_length_c                   12.934(3)
_cell_measurement_reflns_used    12199
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.25
_cell_measurement_theta_min      0.76
_cell_volume                     5274(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX1 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_laue_measured_fraction_full 0.954
_diffrn_reflns_laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            86249
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.661
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.8832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    0.984
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1610
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         11740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.1036
_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^)+(0.1714P)^2^+11.3272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2907
_refine_ls_wR_factor_ref         0.2994
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9672
_reflns_number_total             11740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt05023e2.cif
_cod_data_source_block           MnFeL3-FeCl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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 7038412--7038413.cif.
;
_cod_original_cell_volume        5274.4(19)
_cod_original_formula_sum        'C75 H66 Cl0.80 Fe0.95 Mn2.45 N12 O13.20'
_cod_database_code               7038413
_shelx_estimated_absorpt_t_min   0.868
_shelx_estimated_absorpt_t_max   0.976
_shelxl_version_number           2013-4
_shelx_res_checksum              83842