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_7229270
_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         'C54 H38 Co2 N10 O14'
_chemical_formula_sum            'C54 H38 Co2 N10 O14'
_chemical_formula_weight         1168.80
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-09-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-07-02 deposited with the CCDC.
2017-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                88.116(2)
_cell_angle_beta                 85.266(2)
_cell_angle_gamma                73.8020(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9822(3)
_cell_length_b                   14.2046(4)
_cell_length_c                   18.0644(5)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.43
_cell_volume                     2451.21(12)
_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      170
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.976
_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_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_number            11116
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.621
_diffrn_reflns_theta_min         1.131
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;TWINABS;2012
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       block
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.786
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         11116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0733
_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^)+(0.1561P)^2^+3.5571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2228
_refine_ls_wR_factor_ref         0.2419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8008
_reflns_number_total             11116
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01229b2.cif
_cod_data_source_block           zz
_cod_database_code               7229270
_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 O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7A), C8(H8), C9(H9), C10(H10), C11(H11),
 C14(H14A), C16(H16), C18(H18), C22(H22), C23(H23), C25(H25), C26(H26),
 C28(H28), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38), C41(H41), C43(H43), C45(H45), C49(H49), C50(H50), C52(H52), C53(H53)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O14(H14)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'