Influence of Angular Dicarboxylate Ligand on the Structures of Single and Double Pillared-Layer Coordination Polymers of Co(II)
Park, In-Hyeok; Medishetty, Raghavender; Lee, Hyeong-Hwan; Herng, Tun Seng; Ding, Jun; Lee, Shim Sung; Vittal, Jagadese J.; Crystal Growth & Design 15 (2015) 4156–; doi:10.1021/acs.cgd.5b00766

data_4513445
_publ_section_title
;
 Influence of Angular Dicarboxylate Ligand on the Structures of Single and
 Double Pillared-Layer Coordination Polymers of Co(II)
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4156
_journal_paper_doi               10.1021/acs.cgd.5b00766
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C54 H48 Co2 N4 O13'
_chemical_formula_weight         1078.82
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 113.1930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7327(4)
_cell_length_b                   24.6637(8)
_cell_length_c                   16.1810(5)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.34
_cell_volume                     5037.6(3)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            49394
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         1.599
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         12456
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0440P)^2^+6.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1131
_refine_ls_wR_factor_ref         0.1275
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8538
_reflns_number_total             12456
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00766_si_003.cif
_cod_data_source_block           ih2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4513444--4513445.cif.
;
_cod_database_code               4513445
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.856
_shelxl_version_number           2014-3
_shelx_res_checksum              92025
_shelx_hkl_checksum              89748