Synthesis, structures and luminescence properties of 3d‒4f heterometallic‒organic frameworks (HMOFs) constructed from different copper halide clusters
Zeng, Guang; Xing, Shanghua; Wang, Xiuru; Yang, Yulin; Xiao, Yang; Li, Zhenhua; Li, Guanghua; Shi, Zhan; Feng, Shouhua; CrystEngComm 18 (2016) 4336–; doi:10.1039/C5CE02544C

data_7224370
_publ_section_title
;
 Synthesis, structures and luminescence properties of 3d--4f
 heterometallic--organic frameworks (HMOFs) constructed from different
 copper halide clusters
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4336
_journal_paper_doi               10.1039/C5CE02544C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C38 H32 Cu3 Gd I3 N3 O8'
_chemical_formula_sum            'C38 H32 Cu3 Gd I3 N3 O8'
_chemical_formula_weight         1387.23
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-20 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.770(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.009(3)
_cell_length_b                   9.7333(5)
_cell_length_c                   20.7159(16)
_cell_measurement_reflns_used    7816
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.011
_cell_measurement_theta_min      1.840
_cell_volume                     8927.8(10)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0830
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24533
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.011
_diffrn_reflns_theta_max         25.011
_diffrn_reflns_theta_min         1.840
_exptl_absorpt_coefficient_mu    5.001
_exptl_absorpt_correction_T_max  0.4095
_exptl_absorpt_correction_T_min  0.3142
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4944
_reflns_number_total             7861
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02544c2.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224368--7224371.cif.
;
_cod_database_code               7224370
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              72664