External anion effect on the synthesis of new MOFs based on formate and a twisted divergent ligands
Lago, Ana Belén; Carballo, Rosa; Lezama, Luis; Vázquez-López, Ezequiel M.; Journal of Solid State Chemistry 231 (2015) 145–151; doi:10.1016/j.jssc.2015.08.022

data_1561721
_publ_section_title
;
 External anion effect on the synthesis of new MOFs based on formate and a
 twisted divergent ligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              145
_journal_page_last               151
_journal_paper_doi               10.1016/j.jssc.2015.08.022
_journal_volume                  231
_journal_year                    2015
_chemical_formula_sum            'C40 H61 Cl Cu3 N6 O21 S6'
_chemical_formula_weight         1380.37
_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   geom
_cell_angle_alpha                100.9032(9)
_cell_angle_beta                 91.3590(10)
_cell_angle_gamma                104.3307(9)
_cell_formula_units_Z            2
_cell_length_a                   10.3350(4)
_cell_length_b                   13.3823(5)
_cell_length_c                   22.6623(9)
_cell_measurement_temperature    100(2)
_cell_volume                     2973.8(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.924
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44227
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         68.353
_diffrn_reflns_theta_min         1.991
_exptl_absorpt_coefficient_mu    4.273
_exptl_absorpt_correction_T_max  0.344
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         2.434
_refine_diff_density_min         -2.758
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0668
_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^)+(0.0820P)^2^+14.1183P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.1798
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9324
_reflns_number_total             10089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-231-145.cif
_cod_data_source_block           compound1
_cod_database_code               1561721
_shelx_estimated_absorpt_t_min   0.244
_shelx_estimated_absorpt_t_max   0.415
_shelxl_version_number           2013-3
_shelx_res_checksum              12053
_shelx_hkl_checksum              29549