Centric and acentric networks using low-symmetry heterotopic carboxylate/pyridyl ligands
Hall, Gregory S.; Angeles, Melissa J.; Hicks, Jamie; Turner, David R.; CrystEngComm 18 (2016) 6614–; doi:10.1039/C6CE01000H

data_7225789
_publ_section_title
;
 Centric and acentric networks using low-symmetry heterotopic
 carboxylate/pyridyl ligands
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              6614
_journal_paper_doi               10.1039/C6CE01000H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
;
C28 H24 Co N6 O4, 3.5(C3 H7 N O)'
;
_chemical_formula_sum            'C38.5 H48.5 Co N9.5 O7.5'
_chemical_formula_weight         823.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-17 deposited with the CCDC.
2016-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.058(3)
_cell_length_b                   17.418(4)
_cell_length_c                   20.041(4)
_cell_measurement_reflns_used    43932
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.309
_cell_measurement_theta_min      1.585
_cell_volume                     4329.9(18)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'ADSC Quantum 315r'
_diffrn_measurement_method       'Phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43932
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         30.039
_diffrn_reflns_theta_min         1.585
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    0.454
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
Electron count equates to approx. 1 DMF per formula unit.
Included in cell contents during refinement.
;
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         12186
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0887
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2908
_refine_ls_wR_factor_ref         0.3118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9097
_reflns_number_total             12186
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01000h2.cif
_cod_data_source_block           p21c_sq
_cod_depositor_comments
'Adding full bibliography for 7225789--7225801.cif.'
_cod_original_cell_volume        4329.8(17)
_cod_original_formula_sum        'C38.50 H48.50 Co N9.50 O7.50'
_cod_database_code               7225789
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.995
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              83661
_shelx_hkl_checksum              23648
_shelx_fab_checksum              96342