Diverse cobalt(ii) coordination polymers for water/ethanol separation and luminescence for water sensing applications
Li, Guo-Bi; Yang, Qing-Yuan; Pan, Rong-Kai; Liu, Sheng-Gui; CrystEngComm 20 (2018) 3891–; doi:10.1039/C8CE00709H

data_7230858
_publ_section_title
;
 Diverse cobalt(ii) coordination polymers for water/ethanol separation and
 luminescence for water sensing applications
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              3891
_journal_paper_doi               10.1039/C8CE00709H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C99 H69 Cl15 Co2 N20 O18 S4'
_chemical_formula_weight         2604.59
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-30 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.692(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.4090(8)
_cell_length_b                   27.965(2)
_cell_length_c                   12.6898(8)
_cell_measurement_reflns_used    8985
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6982
_cell_measurement_theta_min      2.8246
_cell_volume                     5577.7(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29156
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.831
_exptl_absorpt_coefficient_mu    0.806
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9807
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.1352
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+91.0802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2592
_refine_ls_wR_factor_ref         0.2735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6999
_reflns_number_total             9807
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00709h2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7230856--7230858.cif.'
_cod_original_cell_volume        5577.8(6)
_cod_database_code               7230858
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              59574