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_7224368
_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         'C21 H20 Cu Gd I N4 O7.50'
_chemical_formula_sum            'C21 H20 Cu Gd I N4 O7.5'
_chemical_formula_weight         796.10
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_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                 105.38(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5269(17)
_cell_length_b                   26.774(5)
_cell_length_c                   12.050(2)
_cell_measurement_reflns_used    4772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.040
_cell_measurement_theta_min      1.753
_cell_volume                     2652.5(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14812
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.040
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_min         1.753
_exptl_absorpt_coefficient_mu    4.492
_exptl_absorpt_correction_T_max  0.4578
_exptl_absorpt_correction_T_min  0.3601
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.109
_refine_diff_density_min         -2.106
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         4772
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0607P)^2^+15.6673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3980
_reflns_number_total             4772
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02544c2.cif
_cod_data_source_block           aaa
_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_original_cell_volume        2652.6(10)
_cod_original_formula_sum        'C21 H20 Cu Gd I N4 O7.50'
_cod_database_code               7224368
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93722