Multifunctional MOFs through CO2 fixation: a metamagnetic kagome lattice with uniaxial zero thermal expansion and reversible guest sorption.
Keene, Tony D.; Murphy, Michael J.; Price, Jason R.; Sciortino, Natasha F.; Southon, Peter D.; Kepert, Cameron J.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14766–14771; doi:10.1039/c4dt02205j

data_7032126
_publ_section_title
;
 Multifunctional MOFs through CO2 fixation: a metamagnetic kagome lattice
 with uniaxial zero thermal expansion and reversible guest sorption.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14766
_journal_page_last               14771
_journal_paper_doi               10.1039/c4dt02205j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C38 H24 Cl2 Cu3 N6 O14'
_chemical_formula_sum            'C38 H24 Cl2 Cu3 N6 O14'
_chemical_formula_weight         1050.15
_chemical_melting_point          ?
_chemical_name_common            Cu-kagome-DS
_chemical_name_systematic
;
?
;
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   9.2577(3)
_cell_length_b                   9.2577(3)
_cell_length_c                   13.5853(5)
_cell_measurement_reflns_used    1913
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      29.4002
_cell_measurement_theta_min      2.9443
_cell_volume                     1008.34(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
WinGX (Farrugia, 1999)
SHELXTL (Bruker, 2003)
ORTEP-3 (Farrugia, 1997)
ShelXle (Sheldrick, 2012)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      350(2)
_diffrn_crystal_treatment
;
attached with vacuum grease on one edge in an open glass capillary
inserted in a copper mounting pin. The crystal was
quenched in a cold nitrogen gas stream from an
Oxford Cryosystems Cryostream.
;
_diffrn_detector_area_resol_mean 10.5861
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5479
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.777
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             527
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.061P)^2^+0.74P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1071
_reflns_number_gt                582
_reflns_number_total             701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02205j2.cif
_cod_data_source_block           15_350
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7032125--7032126.cif.
;
_cod_original_cell_volume        1008.33(6)
_cod_database_code               7032126