Four new 3D metal-organic frameworks constructed by the asymmetrical pentacarboxylate: gas sorption behaviour and magnetic properties.
Yan, Yang-Tian; Zhang, Wen-Yan; Wu, Yun-Long; Li, Jiang; Xi, Zheng-Ping; Wang, Yao-Yu; Hou, Lei; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15473–15480; doi:10.1039/c6dt02846b

data_7040514
_publ_section_title
;
 Four new 3D metal-organic frameworks constructed by the asymmetrical
 pentacarboxylate: gas sorption behaviour and magnetic properties.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15473
_journal_page_last               15480
_journal_paper_doi               10.1039/c6dt02846b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26 H18 Mn2 N O12, C2 H8 N'
_chemical_formula_sum            'C28 H26 Mn2 N2 O12'
_chemical_formula_weight         692.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1lj66j
_audit_creation_date             2016-08-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.08.19 svn.r3327 for OlexSys, GUI svn.r5215)
;
_audit_update_record
;
2016-08-23 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.819(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6150(16)
_cell_length_b                   9.6419(14)
_cell_length_c                   28.480(4)
_cell_measurement_reflns_used    4209
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.806
_cell_measurement_theta_min      2.554
_cell_volume                     2904.6(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            15081
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.925
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0803 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8730.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       block
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+2.2778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4547
_reflns_number_total             5652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02846b2.cif
_cod_data_source_block           4_sq
_cod_depositor_comments
;Adding full bibliography for 7040511--7040514.cif.

 Adding full bibliography for 7040511--7040514.cif.
;
_cod_database_code               7040514
_shelx_estimated_absorpt_t_max   0.827
_shelx_estimated_absorpt_t_min   0.786
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Riding coordinates:
 O1W(H1WA,H1WB)
2.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.c Me refined with riding coordinates:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C10(H10), C13(H13), C14(H14), C16(H16), C18(H18),
 C20(H20), C24(H24)
;
_shelx_res_checksum              13841
_shelx_fab_checksum              4385
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'