End-End Connection Pattern of Trinuclear-Triangular Copper Cluster for Construction of Two Metal‒Organic Frameworks: Syntheses, Structures, Magnetic and Gas Adsorption Properties
Deng, Mingli; Yang, Pan; Liu, Xiaofeng; Xia, Bing; Chen, Zhenxia; Ling, Yun; Weng, Linhong; Zhou, Yaming; Sun, Jinyu; Crystal Growth & Design 15 (2015) 1526–; doi:10.1021/acs.cgd.5b00018

data_4512726
_publ_section_title
;
 End-End Connection Pattern of Trinuclear-Triangular Copper Cluster for
 Construction of Two Metal--Organic Frameworks: Syntheses, Structures,
 Magnetic and Gas Adsorption Properties
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1526
_journal_paper_doi               10.1021/acs.cgd.5b00018
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C39 H61 Cu4.5 N11 O21'
_chemical_formula_weight         1305.91
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.741(2)
_cell_length_b                   22.741(2)
_cell_length_c                   30.380(3)
_cell_measurement_reflns_used    9245
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      2.17
_cell_volume                     13606(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1337
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85202
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         1.034
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.956
_exptl_crystal_description       block
_exptl_crystal_F_000             4023
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.276
_refine_ls_abs_structure_details
;
 Flack x determined using 4739 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.488(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         16284
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.1025
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1716P)^2^+68.0038P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2798
_refine_ls_wR_factor_ref         0.3073
_reflns_Friedel_coverage         0.850
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12583
_reflns_number_total             16284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            MAC-8.cif
_cod_data_source_block           MAC-8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '173 (2)' was changed to '173(2)'
- the value was reformatted.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 4512725--4512726.cif.
;
_cod_original_cell_volume        13606(3)
_cod_original_formula_sum        'C39 H61 Cu4.50 N11 O21'
_cod_database_code               4512726
_shelx_estimated_absorpt_t_min   0.796
_shelx_estimated_absorpt_t_max   0.845
_shelxl_version_number           2013-2
_shelx_res_checksum              83468
_shelx_hkl_checksum              19325