Two Cu(II)-organic frameworks: Effective CO2 fixation and protective activity on the motor function after stroke by increasing neural stem cells differentiation
Ye, Qing; Zhang, Li; Shao, Zhou-Li; Zhang, Wei; Li, Chao; Ye, Xiang-Ming; Inorganica Chimica Acta 512 (2020) 119880–; doi:10.1016/j.ica.2020.119880

data_1564082
_publ_section_title
;
 Two Cu(II)-organic frameworks: Effective CO2 fixation and protective
 activity on the motor function after stroke by increasing neural stem
 cells differentiation
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119880
_journal_paper_doi               10.1016/j.ica.2020.119880
_journal_volume                  512
_journal_year                    2020
_chemical_formula_moiety         'C11 H8 Cu2 N2 O9 P'
_chemical_formula_sum            'C11 H8 Cu2 N2 O9 P'
_chemical_formula_weight         470.24
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   33.624(3)
_cell_length_b                   33.624(3)
_cell_length_c                   10.4960(10)
_cell_measurement_reflns_used    112
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.52
_cell_volume                     10276.7(16)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            42876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.242
_diffrn_reflns_theta_min         2.062
_exptl_absorpt_coefficient_mu    1.968
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             4194
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0589P)^2^+59.9329P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1163
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3277
_reflns_number_total             4145
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-512-119880.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        10277(2)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1564082
_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(C4) = Uanis(C2) = Uanis(C3) = Uanis(C1)
Uanis(C22) = Uanis(N1)
Uanis(C9) = Uanis(N1)
3. Others
 Sof(C3)=Sof(H3)=1-FVAR(1)
 Sof(C1)=Sof(H1)=FVAR(1)
 Sof(C4)=Sof(H4)=1-FVAR(2)
 Sof(C2)=Sof(H2)=FVAR(2)
4.a Rotating group:
 O25(H25A,H25B)
4.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C21(H21), C23(H23), C9(H9), C1(H1), C2(H2), C3(H3), C4(H4)
;