Self-assembly, crystal structures and properties of metal‒3,4,5-tris(carboxymethoxy)benzoic acid frameworks based on polynuclear metal-hydroxyl clusters (M = Zn, Co)
Yang, Gaoshan; Wen, Huiliang; Liu, Chongbo; Robbins, Julianne; Wen, Yunhan; Zhang, Z. John; RSC Advances 5 (2015) 29362–; doi:10.1039/C5RA02700D

data_7235889
_publ_section_title
;
 Self-assembly, crystal structures and properties of
 metal--3,4,5-tris(carboxymethoxy)benzoic acid frameworks based on
 polynuclear metal-hydroxyl clusters (M = Zn, Co)
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              29362
_journal_paper_doi               10.1039/C5RA02700D
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C13 H22 Co3 O19'
_chemical_formula_weight         659.10
_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
_audit_update_record
;
2014-04-24 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                111.67
_cell_angle_beta                 106.20
_cell_angle_gamma                94.38
_cell_formula_units_Z            2
_cell_length_a                   7.9468(3)
_cell_length_b                   12.5413(5)
_cell_length_c                   12.5620(5)
_cell_measurement_reflns_used    6966
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.72
_cell_volume                     1094.48(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0148
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8426
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    2.341
_exptl_absorpt_correction_T_max  0.6780
_exptl_absorpt_correction_T_min  0.5706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4045
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0277
_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^)+(0.0379P)^2^+1.6898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                3749
_reflns_number_total             4045
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra02700d2.cif
_cod_data_source_block           4
_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/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_cell_volume        1094.51(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7235889