Mellitate-based coordination polymers with a recurring motif: controlling dimensionality with secondary ligands
Li, Meng-Yuan; Sevov, Slavi C.; CrystEngComm 15 (2013) 5107–; doi:10.1039/c3ce40442k

data_7210199
_publ_section_title
;
 Mellitate-based coordination polymers with a recurring motif: controlling
 dimensionality with secondary ligands
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5107
_journal_paper_doi               10.1039/c3ce40442k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C30 H27 Co2 N6 O18.65'
_chemical_formula_weight         887.76
_chemical_name_common            Co-tpt-mel
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.43(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.986(3)
_cell_length_b                   11.382(2)
_cell_length_c                   15.228(4)
_cell_measurement_reflns_used    17034
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.24
_cell_volume                     3461.0(12)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9907
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R.H. (1995) Acta Cryst. A51, 33-38'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1809
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.142
_refine_diff_density_max         0.665
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8574
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0000P)^2^+6.4587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                6639
_reflns_number_total             8574
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40442k.txt
_cod_data_source_block           twin5_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3460.9(13)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7210199