Distortions of a flexible metal-organic framework from substituted pendant ligands
Munn, Alexis S.; Clarkson, Guy J.; Walton, Richard I.; Acta Crystallographica Section B 70 (2014) 11–18; doi:10.1107/S2052520613027224

data_2105724
_publ_section_title
;
 Distortions of a flexible metal-organic framework from substituted
 pendant ligands
;
_journal_coeditor_code           BI5024
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              11
_journal_page_last               18
_journal_paper_doi               10.1107/S2052520613027224
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C14 H11 Co N O6'
_chemical_formula_sum            'C14 H11 Co N O6'
_chemical_formula_weight         348.17
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1507(2)
_cell_length_b                   18.1353(4)
_cell_length_c                   11.6447(3)
_cell_measurement_reflns_used    2929
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.57
_cell_measurement_theta_min      3.79
_cell_volume                     1510.09(7)
_computing_cell_refinement       'CrysAlisRED, (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlisRED
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7235
_diffrn_reflns_theta_full        70.68
_diffrn_reflns_theta_max         70.68
_diffrn_reflns_theta_min         4.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.182
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK (Oxford Diffraction, 2006)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1496
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+3.5094P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1341
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                1426
_reflns_number_total             1496
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi5024sup1.cif
_cod_data_source_block           Co-BDC-4-methyoxy-PNO
_cod_original_sg_symbol_Hall     '-p 2ac 2n'
_cod_database_code               2105724