Syntheses, structural diversity, magnetic properties and dyes absorption of various Co(II) MOFs based on a semi-flexible 4-(3,5-dicarboxylatobenzyloxy)benzoic acid†
Meng, Xiangmin; Cui, Liansheng; Wang, Xingping; Zhang, Xiaoyin; Zhang, Xia; Bi, Shuang-Yu; CrystEngComm  (2017) –; doi:10.1039/C7CE01229B

data_7229271
_publ_section_title
;
 Syntheses, structural diversity, magnetic properties and dyes absorption
 of various Co(II) MOFs based on a semi-flexible
 4-(3,5-dicarboxylatobenzyloxy)benzoic acid&#x2020;
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01229B
_journal_year                    2017
_chemical_formula_moiety
'C62 H44 Co2 N12 O14, C5 H9 N O, 0.5(C10 H22 N2 O4)'
_chemical_formula_sum            'C72 H64 Co2 N14 O17'
_chemical_formula_weight         1515.23
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-27
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2017.03.22 svn.r3403 for OlexSys, GUI svn.r5332)
;
_audit_update_record
;
2017-07-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.290(2)
_cell_angle_beta                 104.858(2)
_cell_angle_gamma                108.809(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8268(9)
_cell_length_b                   13.2214(12)
_cell_length_c                   14.1027(13)
_cell_measurement_reflns_used    5398
_cell_measurement_temperature    205
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      2.276
_cell_volume                     1668.7(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      205
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12740
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.679
_diffrn_reflns_theta_min         1.635
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0605 before and 0.0427 after correction. The Ratio of minimum to maximum transmission is 0.9018. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6215
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0760P)^2^+0.7970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5436
_reflns_number_total             6215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01229b2.cif
_cod_data_source_block           mo_20170325-1_0m
_cod_database_code               7229271
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
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,H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.02
 O8-C31 \\sim O7-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(O41) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C9) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O8) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O7(0.5) C39(0.5) H39A(0.5) H39B(0.5) C38(0.5) H38A(0.5) H38B(0.5)
 N37(0.5) C01D(0.5) C40(0.5) H40A(0.5) H40B(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) O41(0.5) O11(0.5) H11A(0.5) H11B(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) N0AA(0.5) C32(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) O10(0.5) O8(0.5)
5.a Free rotating group:
 O11(H11A,H11B)
5.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C39(H39A,H39B), C38(H38A,H38B), C40(H40A,H40B), C33(H33A,
 H33B), C34(H34A,H34B), C35(H35A,H35B)
5.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C2(H2), C0AA(H0AA), C26(H26), C22(H22), C5(H5), C1(H1), C11(H11),
 C15(H15), C18(H18), C7(H7), C12(H12), C10(H10), C27(H27), C3(H3), C29(H29),
 C13(H13), C14(H14), C30(H30)
5.d Fitted pentagon refined as free rotating group:
 C39(C38,N37,C01D,C40), N0AA(C32,C33,C34,C35)
5.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'