A semi-rigid tricarboxylate ligand based Co(ii) coordination polymer: construction and applications in multiple sensing
Li, Bai-Ling; Wang, Jun-Ku; Gao, Jin-Sheng; Yu, Ying-Hui; Ma, Dong-Sheng; New Journal of Chemistry 44 (2020) 3664–3671; doi:10.1039/C9NJ05766H

data_7059219
_publ_section_title
;
 A semi-rigid tricarboxylate ligand based Co(ii) coordination polymer:
 construction and applications in multiple sensing
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3664
_journal_page_last               3671
_journal_paper_doi               10.1039/C9NJ05766H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C17 H16 Co2 O10, 2(H2 O)'
_chemical_formula_sum            'C17 H20 Co2 O12'
_chemical_formula_weight         534.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                72.3400(10)
_cell_angle_beta                 84.6560(10)
_cell_angle_gamma                76.0530(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4330(2)
_cell_length_b                   10.9372(2)
_cell_length_c                   14.2039(3)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.82
_cell_volume                     1067.62(4)
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_collection       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         2.824
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2014'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4380
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0483P)^2^+1.4806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3723
_reflns_number_total             4380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05766h2.cif
_cod_data_source_block           mo_1202_343_0m_a
_cod_depositor_comments
;Adding full bibliography for 7059219.cif.

 Adding full bibliography for 7059219.cif.
;
_cod_database_code               7059219
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.830
_shelx_estimated_absorpt_t_max   0.855
_shelx_res_checksum              60554