Hierarchical metal‒organic framework nanoflowers for effective CO2transformation driven by visible light
Zhang, Shuquan; Li, Lina; Zhao, Sangen; Sun, Zhihua; Hong, Maochun; Luo, Junhua; Journal of Materials Chemistry A 3 (2015) 15764–; doi:10.1039/C5TA03322E

data_7236072
_publ_section_title
;
 Hierarchical metal--organic framework nanoflowers for effective
 CO2transformation driven by visible light
;
_journal_issue                   30
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              15764
_journal_paper_doi               10.1039/C5TA03322E
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C18 H9 Cd N3 O6 Ru0.5'
_chemical_formula_weight         526.22
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-10-10 deposited with the CCDC.
2015-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.709(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.8070(5)
_cell_length_b                   15.3580(3)
_cell_length_c                   23.9322(6)
_cell_measurement_reflns_used    7686
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.0330
_cell_measurement_theta_min      3.7460
_cell_volume                     6503.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18533
_diffrn_reflns_theta_full        75.54
_diffrn_reflns_theta_max         75.54
_diffrn_reflns_theta_min         3.76
_exptl_absorpt_coefficient_mu    7.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45393
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamella
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         6564
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5591
_reflns_number_total             6564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ta03322e2.cif
_cod_data_source_block           f:\seequzed\ru-cd
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C18 H9 Cd N3 O6 Ru0.50'
_cod_database_code               7236072