Solvatochromism and the effect of solvent on properties in a two-dimensional coordination polymer of cobalt-trimesate
Zacharias, Savannah C.; Ramon, Gaelle; Bourne, Susan A.; CrystEngComm  (2022) –; doi:10.1039/D2CE00039C

data_7244597
_publ_section_title
;
 Solvatochromism and the effect of solvent on properties in a
 two-dimensional coordination polymer of cobalt-trimesate
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00039C
_journal_year                    2022
_chemical_formula_sum            'C51 H65 Co3 N8 O26'
_chemical_formula_weight         1382.90
_chemical_name_systematic        '{[Co(btc)(DMF)2] . 2/3 DMF}n'
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-02-27 deposited with the CCDC.	2022-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 89.974(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6748(18)
_cell_length_b                   14.1341(16)
_cell_length_c                   28.845(3)
_cell_measurement_reflns_used    7879
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.500
_cell_measurement_theta_min      1.410
_cell_volume                     6798.3(13)
_computing_cell_refinement       'SAINT 7.60a (Bruker AXS, 2006)'
_computing_data_collection       'SAINT 7.60a (Bruker AXS, 2006)'
_computing_data_reduction        'TWINABS (Sheldrick, 2001)'
_computing_molecular_graphics    'POV-RAY v3.7.0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13520
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.410
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'G. M. Sheldrick, SADABS, Version 2.05, Univeristy of Gottingen, Germany, 2007.'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             2864
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.020
_exptl_transmission_factor_max   47.07
_exptl_transmission_factor_min   5.673
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         13520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0771
_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^)+(0.0850P)^2^+22.6725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8945
_reflns_number_total             13520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce00039c2.cif
_cod_data_source_block           sz1rv_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7244597
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              1020
_shelx_fab_checksum              18847