Synthesis and Characterization of Two- and Three-Dimensional Calcium Coordination Polymers Built with Benzene-1,3,5-tricarboxylate and/or Pyrazine-2-carboxylate
Vakiti, Raj Kishore; Garabato, Brady D.; Schieber, Natalie P.; Rucks, Melinda J.; Cao, Yan; Webb, Cathleen; Maddox, Jeremy B.; Celestian, Aaron; Pan, Wei-Ping; Yan, Bangbo; Crystal Growth & Design 12 (2012) 3937–; doi:10.1021/cg3003349

data_4506452
_publ_section_title
;
 Synthesis and Characterization of Two- and Three-Dimensional Calcium
 Coordination Polymers Built with Benzene-1,3,5-tricarboxylate and/or
 Pyrazine-2-carboxylate
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3937
_journal_paper_doi               10.1021/cg3003349
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C14 H12 Ca2 N2 O11'
_chemical_formula_weight         464.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   8.9512(2)
_cell_length_b                   12.9606(4)
_cell_length_c                   14.4060(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1671.28(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1124
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            74114
_diffrn_reflns_theta_full        32.25
_diffrn_reflns_theta_max         32.25
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.9829
_exptl_absorpt_correction_T_min  0.9285
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0241P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                4600
_reflns_number_total             5936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3003349_si_003.cif
_cod_data_source_block           p212121
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               4506452