Two topologically different 3D Cu^II^ metal‒organic frameworks assembled from the same ligands: control of reaction conditions
Zhang, Shunlin; Gao, Sheng; Wang, Xin; He, Xin; Zhao, Jing; Zhu, Dunru; Acta Crystallographica Section B 75 (2019) –; doi:10.1107/S2052520619013209

data_2108530
_publ_section_title
;
 Two topologically different 3D Cu^II^ metal--organic frameworks assembled
 from the same ligands: control of reaction conditions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619013209
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C34 H22 Cu2 N4 O10 S2, C4 H9 N O, 3(H2 O)'
_chemical_formula_sum            'C38 H37 Cu2 N5 O14 S2'
_chemical_formula_weight         978.95
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 107.374(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.123(7)
_cell_length_b                   23.956(15)
_cell_length_c                   16.026(10)
_cell_measurement_reflns_used    2565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8560
_cell_measurement_theta_min      2.5638
_cell_volume                     4075(4)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30310
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.982
_diffrn_reflns_theta_min         1.580
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8092
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0779P)^2^+1.4096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4973
_reflns_number_total             8891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            um5032sup1.cif
_cod_data_source_block           2
_cod_original_cell_volume        4076(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2108530
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.864
_shelx_estimated_absorpt_t_max   0.885
_shelx_res_checksum              89883
_shelx_hkl_checksum              37561
_cod_database_fobs_code 2108530