A Cobalt Arylphosphonate MOF ‒ Superior Stability, Sorption and Curie Magnetism Properties
Zorlu, Yunus; Erbahar , Doğan; Çetinkaya, Ahmet; Bulut , Aysun; Erkal, Turan Selman; Yazaydin, Ozgur; Beckmann, Jens; Yücesan, Gündoğ; Chemical Communications  (2019) –; doi:10.1039/C8CC09655D

data_7122900
_publ_section_title
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 A Cobalt Arylphosphonate MOF -- Superior Stability, Sorption and Curie
 Magnetism Properties
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09655D
_journal_year                    2019
_chemical_formula_moiety         'C25 H20 Co2 O12 P4, 3(C5 H9 N O), H2 O'
_chemical_formula_sum            'C40 H49 Co2 N3 O16 P4'
_chemical_formula_weight         1069.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-18 deposited with the CCDC.
2019-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.849(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.776(2)
_cell_length_b                   16.835(3)
_cell_length_c                   19.684(3)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3170
_cell_measurement_theta_min      2.4195
_cell_volume                     4233.2(12)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_collection
'Bruker Instrument Service v2013.12.0.0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'PLATON V1.16 (Spek, 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
'Bruker APEX II QUAZAR three-circle diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1963
_diffrn_reflns_av_unetI/netI     0.0967
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89104
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.888
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.253
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7431
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.0835
_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^)+(0.1378P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2428
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4010
_reflns_number_total             7431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc09655d2.cif
_cod_data_source_block           ab340_0m_a
_cod_original_cell_volume        4233.3(13)
_cod_database_code               7122900
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.923
_shelx_estimated_absorpt_t_min   0.823
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C2-C7
 1.4 with sigma of 0.02
 C8-C13 = C14-C19 = C20-C25 = C2-C7
 1.55 with sigma of 0.005
 C37-C38 = C26-C27
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N2 \\sim C40: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4.a Free rotating group:
 O15(H1W,H2W)
4.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25)
4.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C40(H40A,H40B,H40C)
4.e Idealised tetrahedral OH refined as rotating group:
 O1(H1), O5(H5), O9(H9A), O11(H11)
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_shelx_res_checksum              73881
_olex2_submission_special_instructions 'No special instructions were received'