Solvent-induced diversity of luminescent metal‒organic frameworks based on different secondary building units
Wang, Lu; Yang, Guo-Ping; Yan, Yang-Tian; Jin, Jing; Ning, Yan; Wang, Yao-Yu; RSC Adv. 7 (2017) 46125–; doi:10.1039/C7RA08188J

data_7229257
_publ_section_title
;
 Solvent-induced diversity of luminescent metal--organic frameworks based
 on different secondary building units
;
_journal_issue                   73
_journal_name_full               'RSC Adv.'
_journal_page_first              46125
_journal_paper_doi               10.1039/C7RA08188J
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         '0.25(C168 H120 Cd12 O64)'
_chemical_formula_sum            'C42 H30 Cd3 O16'
_chemical_formula_weight         1127.86
_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_date             2017-02-27
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-07-13 deposited with the CCDC.
2017-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.129(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.916(7)
_cell_length_b                   21.399(4)
_cell_length_c                   7.2173(14)
_cell_measurement_reflns_used    4053
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.91
_cell_volume                     5644.1(19)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17045
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.395
_diffrn_reflns_theta_min         1.924
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1129 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8171.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_refine_diff_density_max         1.392
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1542P)^2^+1.4400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4390
_reflns_number_total             6690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra08188j2.cif
_cod_data_source_block           1
_cod_database_code               7229257
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O7A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 Cd2, O7, O7A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O7A)=Sof(H7AA)=Sof(H7AB)=1-FVAR(1)
 Sof(O7)=Sof(H7A)=Sof(H7B)=FVAR(1)
5.a Riding coordinates:
 O8(H8A,H8B), O7(H7A,H7B), O7A(H7AA,H7AB)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C4(H4), C6(H6), C21(H21), C20(H20), C19(H19), C16(H16),
 C3(H3), C7(H7), C9(H9)
;
_shelx_res_checksum              48815
_shelx_fab_checksum              52658
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'