Open Metal-Organic Framework Containing Cuprate Chains
Dat T. Tran; Xiaojuan Fan; Daniel P. Brennan; Peter Y. Zavalij; Scott R. J. Oliver; Inorganic Chemistry 44 (2005) 6192–6196; doi:10.1021/ic050024c

data_4309472
_publ_section_title
;
Open Metal-Organic Framework Containing Cuprate Chains
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6192
_journal_page_last               6196
_journal_paper_doi               10.1021/ic050024c
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C6 H5 Cu N O3, H2 O'
_chemical_formula_sum            'C6 H7 Cu N O4'
_chemical_formula_weight         220.67
_chemical_name_common
'Copper hydroxide 4-pyridine-carboxylate hydrate'
_chemical_name_systematic
'Copper hydroxide 4-pyridine-carboxylate hydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.285(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.5521(2)
_cell_length_b                   15.8665(11)
_cell_length_c                   12.9977(9)
_cell_measurement_reflns_used    2826
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.6
_cell_volume                     729.43(8)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997), ATOMS (Dowty,1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker SmartApex'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      NFRAMES=606,606,606,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0618752
_diffrn_orient_matrix_UB_12      0.0395231
_diffrn_orient_matrix_UB_13      -0.0559682
_diffrn_orient_matrix_UB_21      -0.1899096
_diffrn_orient_matrix_UB_22      -0.0289594
_diffrn_orient_matrix_UB_23      -0.0495176
_diffrn_orient_matrix_UB_31      -0.2001002
_diffrn_orient_matrix_UB_32      0.0396427
_diffrn_orient_matrix_UB_33      0.0196338
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3032
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.03
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        -0.18
_exptl_absorpt_coefficient_mu    2.963
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_id
'Scott/Dat Cu(NO3)2.3H2O+4PCA+H2O 3D 175C 9/3-9/6-2003 D4105'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3032
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0405
_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^)+(0.05P)^2^], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                2233
_reflns_number_total             3032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050024csi20050107_042659.cif
_cod_data_source_block           SLUG-3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        729.43(15)
_cod_database_code               4309472
_diffrn_measurement_total_frames-ccd 1868
_diffrn_measurement_frame_width-ccd 0.30
_diffrn_detector_distance-ccd    5.171
_diffrn_measurement_frame_time-ccd 10
_diffrn_measurement_total_time-ccd 7.01
_diffrn_measurement_frame_size-ccd 512