Cu(II)-Metal‒Organic Framework with Open Coordination Metal Sites for Low Temperature Thermochemical Water Oxidation
Ma, Jian-Ping; Wang, Shen-Qing; Zhao, Chao-Wei; Yu, Yang; Dong, Yu-Bin; Chemistry of Materials 27 (2015) 3805–; doi:10.1021/acs.chemmater.5b00754

data_4003150
_publ_section_title
;
 Cu(II)-Metal--Organic Framework with Open Coordination Metal Sites for
 Low Temperature Thermochemical Water Oxidation
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3805
_journal_paper_doi               10.1021/acs.chemmater.5b00754
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C71 H56.2 Cu3 F9 N8 O15.1 S3'
_chemical_formula_weight         1720.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.992(2)
_cell_angle_beta                 90.777(2)
_cell_angle_gamma                94.773(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9801(15)
_cell_length_b                   15.4628(18)
_cell_length_c                   17.708(2)
_cell_measurement_reflns_used    4862
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.305
_cell_measurement_theta_min      2.751
_cell_volume                     3532.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18727
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  0.8128
_exptl_absorpt_correction_T_min  0.6535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1750
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         12927
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0829P)^2^+1.3833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                8824
_reflns_number_total             12927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b00754_si_003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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_cell_volume        3532.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C71 H56.20 Cu3 F9 N8 O15.10 S3'
_cod_database_code               4003150