Coordination polymers of 5-substituted isophthalic acid.
McCormick, Laura J.; Morris, Samuel A.; Slawin, Alexandra M. Z.; Teat, Simon J.; Morris, Russell E.; CrystEngComm / RSC 18 (2016) 1123–1132; doi:10.1039/c5ce02091c

data_7223436
_publ_section_title
;
 Coordination polymers of 5-substituted isophthalic acid.
;
_journal_issue                   7
_journal_name_full               'CrystEngComm / RSC'
_journal_page_first              1123
_journal_page_last               1132
_journal_paper_doi               10.1039/c5ce02091c
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C18 H32 Ni2 O18'
_chemical_formula_weight         653.85
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-09-23 deposited with the CCDC.
2015-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4414(15)
_cell_length_b                   10.9156(11)
_cell_length_c                   14.5960(14)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.60
_cell_measurement_theta_min      2.92
_cell_volume                     2460.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (beta)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD diffractometer'
_diffrn_measurement_method       '\w/\q scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34124
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         33.610
_diffrn_reflns_theta_min         2.876
_diffrn_source                   'Advanced Light source station 11.3.1'
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. M. Sheldrick'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.481(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7435
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0589P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                6938
_reflns_number_total             7435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ce02091c2.cif
_cod_data_source_block           Compound1
_cod_depositor_comments
;Adding full bibliography for 7223436--7223440.cif.

 Adding full bibliography for 7223436--7223440.cif.
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_cod_database_code               7223436
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              69099